{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "import pyscf\n",
    "import numpy\n",
    "from pyscf import gto, scf, ci,df,lib, dft\n",
    "import scipy\n",
    "from time import ctime, time\n",
    "import numgrid"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "metadata": {
    "scrolled": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "System: uname_result(system='Linux', node='igor-Latitude-5591', release='5.4.0-122-generic', version='#138-Ubuntu SMP Wed Jun 22 15:00:31 UTC 2022', machine='x86_64', processor='x86_64')  Threads 1\n",
      "Python 3.6.8 |Anaconda, Inc.| (default, Dec 30 2018, 01:22:34) \n",
      "[GCC 7.3.0]\n",
      "numpy 1.16.4  scipy 1.2.1\n",
      "Date: Thu Aug 11 11:03:16 2022\n",
      "PySCF version 2.0.1\n",
      "PySCF path  /home/igor/Data/opt/anaconda3/lib/python3.6/site-packages/pyscf\n",
      "\n",
      "[CONFIG] conf_file None\n",
      "[INPUT] verbose = 4\n",
      "[INPUT] num. atoms = 2\n",
      "[INPUT] num. electrons = 3\n",
      "[INPUT] charge = -1\n",
      "[INPUT] spin (= nelec alpha-beta = 2S) = 1\n",
      "[INPUT] symmetry False subgroup None\n",
      "[INPUT] Mole.unit = angstrom\n",
      "[INPUT]  1 H      0.000000000000   0.000000000000   0.000000000000 AA    0.000000000000   0.000000000000   0.000000000000 Bohr\n",
      "[INPUT]  2 H      0.760000000000   0.000000000000   0.000000000000 AA    1.436191854669   0.000000000000   0.000000000000 Bohr\n",
      "\n",
      "nuclear repulsion = 0.696285803842105\n",
      "number of shells = 12\n",
      "number of NR pGTOs = 32\n",
      "number of NR cGTOs = 28\n",
      "basis = cc-pVTZ\n",
      "ecp = {}\n",
      "CPU time:        27.99\n",
      "\n",
      "\n",
      "******** <class 'pyscf.dft.uks.UKS'> ********\n",
      "method = UKS-UHF\n",
      "initial guess = 1e\n",
      "damping factor = 0\n",
      "level_shift factor = 0\n",
      "DIIS = <class 'pyscf.scf.diis.CDIIS'>\n",
      "diis_start_cycle = 1\n",
      "diis_space = 8\n",
      "SCF conv_tol = 1e-09\n",
      "SCF conv_tol_grad = None\n",
      "SCF max_cycles = 50\n",
      "direct_scf = True\n",
      "direct_scf_tol = 1e-13\n",
      "chkfile to save SCF result = /home/igor/Documents/Package-Pool/Rust/rest/example/DFA-H2/tmp7tgj94g1\n",
      "max_memory 4000 MB (current use 208 MB)\n",
      "number electrons alpha = 2  beta = 1\n",
      "XC library pyscf.dft.libxc version 5.1.7\n",
      "    S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018)\n",
      "XC functionals = pbe,pbe\n",
      "    J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)\n",
      "    J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997)\n",
      "    J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)\n",
      "    J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997)\n",
      "radial grids: \n",
      "    Treutler-Ahlrichs [JCP 102, 346 (1995); DOI:10.1063/1.469408] (M4) radial grids\n",
      "    \n",
      "becke partition: Becke, JCP 88, 2547 (1988); DOI:10.1063/1.454033\n",
      "pruning grids: <function nwchem_prune at 0x1533a2292d08>\n",
      "grids dens level: 3\n",
      "symmetrized grids: False\n",
      "atomic radii adjust function: <function treutler_atomic_radii_adjust at 0x1533a2292c80>\n",
      "small_rho_cutoff = 1e-07\n",
      "Set gradient conv threshold to 3.16228e-05\n",
      "Initial guess from hcore.\n",
      "  alpha nocc = 2  HOMO = -0.615681238905815  LUMO = -0.367428412709132\n",
      "  beta  nocc = 1  HOMO = -1.27064819900333  LUMO = -0.615681238905815\n",
      "\n",
      "WARN: system HOMO -0.615681238905815 >= system LUMO -0.615681238905815\n",
      "\n",
      "tot grids = 20048\n",
      "init E= -0.751032147634168\n",
      "  alpha nocc = 2  HOMO = 0.341421627350135  LUMO = 0.546149257354915\n",
      "  beta  nocc = 1  HOMO = 0.195108826634535  LUMO = 0.41079468745462\n",
      "cycle= 1 E= -0.922618269029663  delta_E= -0.172  |g|= 0.308  |ddm|= 11.8\n",
      "  alpha nocc = 2  HOMO = 0.187770378394278  LUMO = 0.327083250406607\n",
      "  beta  nocc = 1  HOMO = -0.24349559835711  LUMO = 0.242666378137307\n",
      "cycle= 2 E= -0.999044502860001  delta_E= -0.0764  |g|= 0.185  |ddm|= 5.14\n",
      "  alpha nocc = 2  HOMO = 0.243073568343998  LUMO = 0.396194913456216\n",
      "  beta  nocc = 1  HOMO = -0.0710332327572567  LUMO = 0.306531116273664\n",
      "cycle= 3 E= -1.02976911107711  delta_E= -0.0307  |g|= 0.00701  |ddm|= 2.56\n",
      "  alpha nocc = 2  HOMO = 0.24479171750963  LUMO = 0.399817962587859\n",
      "  beta  nocc = 1  HOMO = -0.0661492627150609  LUMO = 0.307458342819741\n",
      "cycle= 4 E= -1.02983477528003  delta_E= -6.57e-05  |g|= 0.00127  |ddm|= 0.26\n",
      "  alpha nocc = 2  HOMO = 0.244029553913268  LUMO = 0.398889414427207\n",
      "  beta  nocc = 1  HOMO = -0.0680670685694259  LUMO = 0.306592643279785\n",
      "cycle= 5 E= -1.02983627235843  delta_E= -1.5e-06  |g|= 0.00011  |ddm|= 0.00698\n",
      "  alpha nocc = 2  HOMO = 0.244090393317116  LUMO = 0.398948785136648\n",
      "  beta  nocc = 1  HOMO = -0.0679206801774518  LUMO = 0.306642099436552\n",
      "cycle= 6 E= -1.02983628410008  delta_E= -1.17e-08  |g|= 3.42e-06  |ddm|= 0.00114\n",
      "  alpha nocc = 2  HOMO = 0.244092609621901  LUMO = 0.398951705996696\n",
      "  beta  nocc = 1  HOMO = -0.067915792327163  LUMO = 0.306644480070295\n",
      "cycle= 7 E= -1.02983628411292  delta_E= -1.28e-11  |g|= 1.24e-07  |ddm|= 7.83e-05\n",
      "  alpha nocc = 2  HOMO = 0.244092593865625  LUMO = 0.398951672995993\n",
      "  beta  nocc = 1  HOMO = -0.0679158063723713  LUMO = 0.3066444229313\n",
      "Extra cycle  E= -1.02983628411293  delta_E= -1.04e-14  |g|= 3.92e-08  |ddm|= 3.76e-06\n",
      "converged SCF energy = -1.02983628411293  <S^2> = 0.75079563  2S+1 = 2.0007955\n",
      "Total job time:       0.45(wall)\n"
     ]
    }
   ],
   "source": [
    "import pyscf\n",
    "import numpy\n",
    "from pyscf import gto, scf, ci,df,lib, dft\n",
    "import scipy\n",
    "from time import ctime, time\n",
    "import numgrid\n",
    "lib.num_threads(1)\n",
    "TimeStart = time()\n",
    "mol = gto.Mole(                                                                                               \n",
    "        atom='''\n",
    "         H       0.0000 0.0000 0.0000                 \n",
    "         H       0.7600 0.0000 0.0000''',\n",
    "        charge=-1,spin=1,basis='cc-pVTZ',verbose=4\n",
    "    ).build()\n",
    "#method = scf.UHF(mol).density_fit(auxbasis=\"def2-tzvp-jkfit\")\n",
    "method = dft.UKS(mol)\n",
    "method.scf\n",
    "method.xc = 'pbe,pbe'\n",
    "method.init_guess = '1e'\n",
    "method.grids.becke_scheme = dft.original_becke\n",
    "method.grids.level = 3\n",
    "method.kernel()\n",
    "print(\"Total job time: %10.2f(wall)\" %(time()-TimeStart))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 57,
   "metadata": {
    "scrolled": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Initial guess from hcore.\n",
      "  alpha nocc = 2  HOMO = -0.611211671131453  LUMO = -0.315915792325708\n",
      "  beta  nocc = 1  HOMO = -1.26716325458686  LUMO = -0.611211671131453\n",
      "\n",
      "WARN: system HOMO -0.611211671131453 >= system LUMO -0.611211671131453\n",
      "\n",
      "dm_a\n",
      "  0.528715  0.617341 -0.019663 -0.000000  0.000000 -0.028103 -0.557289 -0.067642  0.000000 -0.000000\n",
      "  0.617341  1.242565 -0.089208 -0.000000  0.000000 -0.557289 -1.235361 -0.094964  0.000000 -0.000000\n",
      " -0.019663 -0.089208  0.009143  0.000000 -0.000000  0.067642  0.094964  0.004545 -0.000000  0.000000\n",
      " -0.000000 -0.000000  0.000000  0.000000 -0.000000  0.000000  0.000000  0.000000 -0.000000  0.000000\n",
      "  0.000000  0.000000 -0.000000 -0.000000  0.000000 -0.000000 -0.000000 -0.000000  0.000000 -0.000000\n",
      " -0.028103 -0.557289  0.067642  0.000000 -0.000000  0.528715  0.617341  0.019663 -0.000000  0.000000\n",
      " -0.557289 -1.235361  0.094964  0.000000 -0.000000  0.617341  1.242565  0.089208 -0.000000  0.000000\n",
      " -0.067642 -0.094964  0.004545  0.000000 -0.000000  0.019663  0.089208  0.009143 -0.000000  0.000000\n",
      "  0.000000  0.000000 -0.000000 -0.000000  0.000000 -0.000000 -0.000000 -0.000000  0.000000 -0.000000\n",
      " -0.000000 -0.000000  0.000000  0.000000 -0.000000  0.000000  0.000000  0.000000 -0.000000  0.000000\n",
      "dm_b\n",
      "  0.250306  0.030026  0.023989  0.000000 -0.000000  0.250306  0.030026 -0.023989 -0.000000  0.000000\n",
      "  0.030026  0.003602  0.002878  0.000000 -0.000000  0.030026  0.003602 -0.002878 -0.000000  0.000000\n",
      "  0.023989  0.002878  0.002299  0.000000 -0.000000  0.023989  0.002878 -0.002299 -0.000000  0.000000\n",
      "  0.000000  0.000000  0.000000  0.000000 -0.000000  0.000000  0.000000 -0.000000 -0.000000  0.000000\n",
      " -0.000000 -0.000000 -0.000000 -0.000000  0.000000 -0.000000 -0.000000  0.000000  0.000000 -0.000000\n",
      "  0.250306  0.030026  0.023989  0.000000 -0.000000  0.250306  0.030026 -0.023989 -0.000000  0.000000\n",
      "  0.030026  0.003602  0.002878  0.000000 -0.000000  0.030026  0.003602 -0.002878 -0.000000  0.000000\n",
      " -0.023989 -0.002878 -0.002299 -0.000000  0.000000 -0.023989 -0.002878  0.002299  0.000000 -0.000000\n",
      " -0.000000 -0.000000 -0.000000 -0.000000  0.000000 -0.000000 -0.000000  0.000000  0.000000 -0.000000\n",
      "  0.000000  0.000000  0.000000  0.000000 -0.000000  0.000000  0.000000 -0.000000 -0.000000  0.000000\n",
      "[2. 1.] -1.1717457775824203\n"
     ]
    },
    {
     "ename": "TypeError",
     "evalue": "not all arguments converted during string formatting",
     "output_type": "error",
     "traceback": [
      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
      "\u001b[0;31mTypeError\u001b[0m                                 Traceback (most recent call last)",
      "\u001b[0;32m<ipython-input-57-2ec723582194>\u001b[0m in \u001b[0;36m<module>\u001b[0;34m\u001b[0m\n\u001b[1;32m     16\u001b[0m \u001b[0;31m#print(\"%16.10f\" %vxc[0][0])\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m     17\u001b[0m \u001b[0;32mfor\u001b[0m \u001b[0mx\u001b[0m \u001b[0;32min\u001b[0m \u001b[0mvxc\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m---> 18\u001b[0;31m     \u001b[0mprint\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m\"16.8f\"\u001b[0m\u001b[0;34m*\u001b[0m\u001b[0;36m10\u001b[0m \u001b[0;34m%\u001b[0m\u001b[0mtuple\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0my\u001b[0m \u001b[0;32mfor\u001b[0m \u001b[0my\u001b[0m \u001b[0;32min\u001b[0m \u001b[0mx\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m     19\u001b[0m \u001b[0;31m#     print(\"%10.6f\"*2 %tuple([y for y in x]))\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m     20\u001b[0m \u001b[0;31m# result = pyscf.dft.rks.get_veff(method, mol, dm)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;31mTypeError\u001b[0m: not all arguments converted during string formatting"
     ]
    }
   ],
   "source": [
    "# get density matrix from '1e'\n",
    "dm = method.init_guess_by_1e()\n",
    "print(\"dm_a\")\n",
    "for x in dm[0]:\n",
    "    print(\"%10.6f\"*len(x) %tuple([y for y in x]))\n",
    "print(\"dm_b\")\n",
    "for x in dm[1]:\n",
    "    print(\"%10.6f\"*len(x) %tuple([y for y in x]))\n",
    "# density based on a given grids setting\n",
    "#print(coords.shape)\n",
    "# ao_value = pyscf.dft.numint.eval_ao(mol,coords)\n",
    "# rho_value = pyscf.dft.numint.eval_rho(mol,ao_value,dm)\n",
    "ni = dft.numint.NumInt()\n",
    "nelec, exc, vxc = ni.nr_uks(mol, method.grids, 'pbe,pbe', dm)\n",
    "print(nelec, exc)\n",
    "for x in vxc:\n",
    "    print(\"16.8f\"*10 %tuple([y for y in x]))\n",
    "#     print(\"%10.6f\"*2 %tuple([y for y in x]))\n",
    "# result = pyscf.dft.rks.get_veff(method, mol, dm)\n",
    "# print(result.ecoul.real,result.exc.real)\n",
    "\n",
    "# print(result[0])\n",
    "\n",
    "# print(numpy.einsum('ij,ji->',method.get_hcore(),dm[1]))\n",
    "\n",
    "# print(method.scf_summary, method.scf_summary['e1']+method.scf_summary['coul']+method.scf_summary['exc']+method.scf_summary['nuc'])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 23,
   "metadata": {
    "scrolled": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Initial guess from hcore.\n",
      "  HOMO = -1.26716325458686  LUMO = -0.611211671131453\n",
      "1.9999999943069717 -0.7935986663251213\n",
      " -0.508667 -0.272814 -0.089796 -0.000000  0.000000 -0.294695 -0.233581  0.314248 -0.000000 -0.000000\n",
      " -0.272814 -0.236010 -0.067739 -0.000000  0.000000 -0.233581 -0.219023  0.117793 -0.000000  0.000000\n",
      " -0.089796 -0.067739 -0.458197 -0.000000  0.000000 -0.314248 -0.117793  0.171290  0.000000 -0.000000\n",
      " -0.000000 -0.000000 -0.000000 -0.410615  0.000000 -0.000000  0.000000  0.000000 -0.214558 -0.000000\n",
      "  0.000000  0.000000  0.000000  0.000000 -0.410615  0.000000  0.000000  0.000000 -0.000000 -0.214558\n",
      " -0.294695 -0.233581 -0.314248 -0.000000  0.000000 -0.508667 -0.272814  0.089796  0.000000 -0.000000\n",
      " -0.233581 -0.219023 -0.117793  0.000000  0.000000 -0.272814 -0.236010  0.067739  0.000000 -0.000000\n",
      "  0.314248  0.117793  0.171290  0.000000  0.000000  0.089796  0.067739 -0.458197  0.000000 -0.000000\n",
      " -0.000000 -0.000000  0.000000 -0.214558 -0.000000  0.000000  0.000000  0.000000 -0.410615  0.000000\n",
      " -0.000000  0.000000 -0.000000 -0.000000 -0.214558 -0.000000 -0.000000 -0.000000  0.000000 -0.410615\n"
     ]
    }
   ],
   "source": [
    "dm = method.init_guess_by_1e()\n",
    "coords = numpy.asarray(method.grids.coords)\n",
    "ni = dft.numint.NumInt()\n",
    "ao_value = pyscf.dft.numint.eval_ao(mol,coords,deriv=1)\n",
    "rho_value = pyscf.dft.numint.eval_rho(mol,ao_value,dm,xctype='GGA')\n",
    "nelec, exc, vxc = ni.nr_rks(mol, method.grids, 'pbe,pbe', dm)\n",
    "print(nelec, exc)\n",
    "for x in vxc:\n",
    "    print(\"%10.6f\"*len(x) %tuple(x))\n",
    "# exc, vxc = ni.eval_xc('pbe,pbe',rho_value,spin=0,relativity=0,deriv=1,omega=None)[:2]\n",
    "# print(\"exc:\")\n",
    "# for x in exc[:100]:\n",
    "#     print(x)\n",
    "# vxc = numpy.asarray(vxc)\n",
    "# print(vxc.shape)\n",
    "# print(\"vxc:\")\n",
    "# for x in range(100):\n",
    "#     print(\"%16.8f,%16.8f\" %(vxc[0][x],vxc[1][x]))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 54,
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Initial guess from hcore.\n",
      "  alpha nocc = 2  HOMO = -0.611211671131453  LUMO = -0.315915792325708\n",
      "  beta  nocc = 1  HOMO = -1.26716325458686  LUMO = -0.611211671131453\n",
      "\n",
      "WARN: system HOMO -0.611211671131453 >= system LUMO -0.611211671131453\n",
      "\n",
      "(4,)\n",
      "vxc:\n",
      "     -0.00411880,      0.01628700,     -0.01609553\n",
      "     -0.00411004,      0.01630468,     -0.01606670\n",
      "     -0.00409737,      0.01633203,     -0.01601970\n",
      "     -0.00408402,      0.01636623,     -0.01595406\n",
      "     -0.00407830,      0.01639786,     -0.01587505\n",
      "     -0.00409613,      0.01640780,     -0.01579651\n",
      "     -0.00416329,      0.01636532,     -0.01574358\n",
      "     -0.00431557,      0.01623102,     -0.01575335\n",
      "     -0.00459431,      0.01597047,     -0.01587071\n",
      "     -0.00503562,      0.01558210,     -0.01613774\n",
      "     -0.00413202,      0.01626148,     -0.01613558\n",
      "     -0.00414322,      0.01624063,     -0.01616724\n",
      "     -0.00416506,      0.01620138,     -0.01622492\n",
      "     -0.00420502,      0.01613273,     -0.01632152\n",
      "     -0.00427527,      0.01601781,     -0.01647574\n",
      "     -0.00439445,      0.01583251,     -0.01671430\n",
      "     -0.00458838,      0.01554636,     -0.01707364\n",
      "     -0.00488856,      0.01512911,     -0.01759968\n",
      "     -0.00532697,      0.01456578,     -0.01834509\n",
      "     -0.00592812,      0.01387917,     -0.01936573\n",
      "     -0.00412544,      0.01627419,     -0.01611558\n",
      "     -0.00412679,      0.01627235,     -0.01611716\n",
      "     -0.00413189,      0.01626543,     -0.01612309\n",
      "     -0.00414669,      0.01624540,     -0.01614028\n",
      "     -0.00418256,      0.01619697,     -0.01618203\n",
      "     -0.00425864,      0.01609504,     -0.01627081\n",
      "     -0.00440339,      0.01590407,     -0.01644059\n",
      "     -0.00465360,      0.01558361,     -0.01673691\n",
      "     -0.00504867,      0.01510436,     -0.01721278\n",
      "     -0.00562045,      0.01447535,     -0.01792124\n",
      "     -0.00412544,      0.01627419,     -0.01611558\n",
      "     -0.00412679,      0.01627235,     -0.01611716\n",
      "     -0.00413189,      0.01626543,     -0.01612309\n",
      "     -0.00414669,      0.01624540,     -0.01614028\n",
      "     -0.00418256,      0.01619697,     -0.01618203\n",
      "     -0.00425864,      0.01609504,     -0.01627081\n",
      "     -0.00440339,      0.01590407,     -0.01644059\n",
      "     -0.00465360,      0.01558361,     -0.01673691\n",
      "     -0.00504867,      0.01510436,     -0.01721278\n",
      "     -0.00562045,      0.01447535,     -0.01792124\n",
      "     -0.00412544,      0.01627419,     -0.01611558\n",
      "     -0.00412679,      0.01627235,     -0.01611716\n",
      "     -0.00413189,      0.01626543,     -0.01612309\n",
      "     -0.00414669,      0.01624540,     -0.01614028\n",
      "     -0.00418256,      0.01619697,     -0.01618203\n",
      "     -0.00425864,      0.01609504,     -0.01627081\n",
      "     -0.00440339,      0.01590407,     -0.01644059\n",
      "     -0.00465360,      0.01558361,     -0.01673691\n",
      "     -0.00504867,      0.01510436,     -0.01721278\n",
      "     -0.00562045,      0.01447535,     -0.01792124\n",
      "     -0.00412544,      0.01627419,     -0.01611558\n",
      "     -0.00412679,      0.01627235,     -0.01611716\n",
      "     -0.00413189,      0.01626543,     -0.01612309\n",
      "     -0.00414669,      0.01624540,     -0.01614028\n",
      "     -0.00418256,      0.01619697,     -0.01618203\n",
      "     -0.00425864,      0.01609504,     -0.01627081\n",
      "     -0.00440339,      0.01590407,     -0.01644059\n",
      "     -0.00465360,      0.01558361,     -0.01673691\n",
      "     -0.00504867,      0.01510436,     -0.01721278\n",
      "     -0.00562045,      0.01447535,     -0.01792124\n",
      "     -0.00412520,      0.01627451,     -0.01611531\n",
      "     -0.00412544,      0.01627419,     -0.01611558\n",
      "     -0.00412679,      0.01627235,     -0.01611716\n",
      "     -0.00413189,      0.01626543,     -0.01612309\n",
      "     -0.00414669,      0.01624540,     -0.01614028\n",
      "     -0.00418256,      0.01619697,     -0.01618203\n",
      "     -0.00425864,      0.01609504,     -0.01627081\n",
      "     -0.00440339,      0.01590407,     -0.01644059\n",
      "     -0.00465360,      0.01558361,     -0.01673691\n",
      "     -0.00504867,      0.01510436,     -0.01721278\n",
      "     -0.00562045,      0.01447535,     -0.01792124\n",
      "     -0.00412520,      0.01627451,     -0.01611531\n",
      "     -0.00412544,      0.01627419,     -0.01611558\n",
      "     -0.00412679,      0.01627235,     -0.01611716\n",
      "     -0.00413189,      0.01626543,     -0.01612309\n",
      "     -0.00414669,      0.01624540,     -0.01614028\n",
      "     -0.00418256,      0.01619697,     -0.01618203\n",
      "     -0.00425864,      0.01609504,     -0.01627081\n",
      "     -0.00440339,      0.01590407,     -0.01644059\n",
      "     -0.00465360,      0.01558361,     -0.01673691\n",
      "     -0.00504867,      0.01510436,     -0.01721278\n",
      "     -0.00562045,      0.01447535,     -0.01792124\n",
      "     -0.00412520,      0.01627451,     -0.01611531\n",
      "     -0.00412544,      0.01627419,     -0.01611558\n",
      "     -0.00412679,      0.01627235,     -0.01611716\n",
      "     -0.00413189,      0.01626543,     -0.01612309\n",
      "     -0.00414669,      0.01624540,     -0.01614028\n",
      "     -0.00418256,      0.01619697,     -0.01618203\n",
      "     -0.00425864,      0.01609504,     -0.01627081\n",
      "     -0.00440339,      0.01590407,     -0.01644059\n",
      "     -0.00465360,      0.01558361,     -0.01673691\n",
      "     -0.00504867,      0.01510436,     -0.01721278\n",
      "     -0.00562045,      0.01447535,     -0.01792124\n",
      "     -0.00412520,      0.01627451,     -0.01611531\n",
      "     -0.00412544,      0.01627419,     -0.01611558\n",
      "     -0.00412679,      0.01627235,     -0.01611716\n",
      "     -0.00413189,      0.01626543,     -0.01612309\n",
      "     -0.00414669,      0.01624540,     -0.01614028\n",
      "     -0.00418256,      0.01619697,     -0.01618203\n",
      "     -0.00425864,      0.01609504,     -0.01627081\n"
     ]
    }
   ],
   "source": [
    "# for spin polarization\n",
    "dm = method.init_guess_by_1e()\n",
    "coords = numpy.asarray(method.grids.coords)\n",
    "ni = dft.numint.NumInt()\n",
    "ao_value = pyscf.dft.numint.eval_ao(mol,coords,deriv=1)\n",
    "rho_value_a = pyscf.dft.numint.eval_rho(mol,ao_value,dm[0],xctype='GGA')\n",
    "rho_value_b = pyscf.dft.numint.eval_rho(mol,ao_value,dm[1],xctype='GGA')\n",
    "exc, vxc = ni.eval_xc('pbe,pbe',(rho_value_a,rho_value_b),spin=1,relativity=0,deriv=1,omega=None)[:2]\n",
    "# print(rho_value_b.shape)\n",
    "# print(\"exc:\")\n",
    "# print(exc.shape)\n",
    "# for x in range(100):\n",
    "#     print(\"%16.8f,%16.8f,%16.8f\" %(exc[x],rho_value_a[x],rho_value_b[x]))\n",
    "\n",
    "# print(\"%16.8f,%16.8f,%16.8f\" %(exc[17950-1],rho_value_a[17950-1],rho_value_b[17950-1]))\n",
    "# exc_total = [0.0,0.0]\n",
    "# for x in range(len(method.grids.weights)):\n",
    "#     exc_total[0] += exc[x]*rho_value_a[x]*method.grids.weights[x]\n",
    "#     exc_total[1] += exc[x]*rho_value_b[x]*method.grids.weights[x]\n",
    "# print(exc_total,sum(exc_total))\n",
    "vxc = numpy.asarray(vxc)\n",
    "print(vxc.shape)\n",
    "print(\"vxc:\")\n",
    "# print(vxc[1])\n",
    "for x in range(100):\n",
    "    print(\"%16.8f,%16.8f,%16.8f\" %(vxc[1][x][0],vxc[1][x][1],vxc[1][x][2]))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 49,
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "(17042, 2)\n",
      "awo:\n",
      "     -0.48122874,     -0.10214704\n",
      "     -0.48132753,     -0.10236940\n",
      "     -0.48148256,     -0.10275447\n",
      "     -0.48168288,     -0.10335197\n",
      "     -0.48188565,     -0.10421358\n",
      "     -0.48199856,     -0.10539240\n",
      "     -0.48185850,     -0.10694229\n",
      "     -0.48120734,     -0.10891677\n",
      "     -0.47966732,     -0.11136703\n",
      "     -0.47672126,     -0.11433883\n",
      "     -0.48108749,     -0.10185260\n",
      "     -0.48097297,     -0.10163029\n",
      "     -0.48075869,     -0.10124545\n",
      "     -0.48038616,     -0.10064859\n",
      "     -0.47976342,     -0.09978853\n",
      "     -0.47874823,     -0.09861296\n",
      "     -0.47712788,     -0.09706907\n",
      "     -0.47459691,     -0.09510437\n",
      "     -0.47073565,     -0.09266767\n",
      "     -0.46499531,     -0.08971029\n",
      "     -0.48115806,     -0.10199966\n",
      "     -0.48114991,     -0.10199883\n",
      "     -0.48111920,     -0.10199572\n",
      "     -0.48102996,     -0.10198668\n",
      "     -0.48081230,     -0.10196462\n",
      "     -0.48034469,     -0.10191714\n",
      "     -0.47943232,     -0.10182419\n",
      "     -0.47778299,     -0.10165512\n",
      "     -0.47498314,     -0.10136511\n",
      "     -0.47047961,     -0.10089095\n",
      "     -0.48115806,     -0.10199966\n",
      "     -0.48114991,     -0.10199883\n",
      "     -0.48111920,     -0.10199572\n",
      "     -0.48102996,     -0.10198668\n",
      "     -0.48081230,     -0.10196462\n",
      "     -0.48034469,     -0.10191714\n",
      "     -0.47943232,     -0.10182419\n",
      "     -0.47778299,     -0.10165512\n",
      "     -0.47498314,     -0.10136511\n",
      "     -0.47047961,     -0.10089095\n",
      "     -0.48115806,     -0.10199966\n",
      "     -0.48114991,     -0.10199883\n",
      "     -0.48111920,     -0.10199572\n",
      "     -0.48102996,     -0.10198668\n",
      "     -0.48081230,     -0.10196462\n",
      "     -0.48034469,     -0.10191714\n",
      "     -0.47943232,     -0.10182419\n",
      "     -0.47778299,     -0.10165512\n",
      "     -0.47498314,     -0.10136511\n",
      "     -0.47047961,     -0.10089095\n",
      "     -0.48115806,     -0.10199966\n",
      "     -0.48114991,     -0.10199883\n",
      "     -0.48111920,     -0.10199572\n",
      "     -0.48102996,     -0.10198668\n",
      "     -0.48081230,     -0.10196462\n",
      "     -0.48034469,     -0.10191714\n",
      "     -0.47943232,     -0.10182419\n",
      "     -0.47778299,     -0.10165512\n",
      "     -0.47498314,     -0.10136511\n",
      "     -0.47047961,     -0.10089095\n",
      "     -0.48115806,     -0.10199966\n",
      "     -0.48114991,     -0.10199883\n",
      "     -0.48111920,     -0.10199572\n",
      "     -0.48102996,     -0.10198668\n",
      "     -0.48081230,     -0.10196462\n",
      "     -0.48034469,     -0.10191714\n",
      "     -0.47943232,     -0.10182419\n",
      "     -0.47778299,     -0.10165512\n",
      "     -0.47498314,     -0.10136511\n",
      "     -0.47047961,     -0.10089095\n",
      "     -0.48115806,     -0.10199966\n",
      "     -0.48114991,     -0.10199883\n",
      "     -0.48111920,     -0.10199572\n",
      "     -0.48102996,     -0.10198668\n",
      "     -0.48081230,     -0.10196462\n",
      "     -0.48034469,     -0.10191714\n",
      "     -0.47943232,     -0.10182419\n",
      "     -0.47778299,     -0.10165512\n",
      "     -0.47498314,     -0.10136511\n",
      "     -0.47047961,     -0.10089095\n",
      "     -0.48115806,     -0.10199966\n",
      "     -0.48114991,     -0.10199883\n",
      "     -0.48111920,     -0.10199572\n",
      "     -0.48102996,     -0.10198668\n",
      "     -0.48081230,     -0.10196462\n",
      "     -0.48034469,     -0.10191714\n",
      "     -0.47943232,     -0.10182419\n",
      "     -0.47778299,     -0.10165512\n",
      "     -0.47498314,     -0.10136511\n",
      "     -0.47047961,     -0.10089095\n",
      "     -0.48115806,     -0.10199966\n",
      "     -0.48114991,     -0.10199883\n",
      "     -0.48111920,     -0.10199572\n",
      "     -0.48102996,     -0.10198668\n",
      "     -0.48081230,     -0.10196462\n",
      "     -0.48034469,     -0.10191714\n",
      "     -0.47943232,     -0.10182419\n",
      "     -0.47778299,     -0.10165512\n",
      "     -0.47498314,     -0.10136511\n",
      "     -0.47047961,     -0.10089095\n"
     ]
    }
   ],
   "source": [
    "# weight = numpy.asarray(method.grids.weights)\n",
    "weight = numpy.array([1.0]*len(method.grids.weights))\n",
    "wv = pyscf.dft.numint._rks_gga_wv0(rho_value, vxc,weight)\n",
    "# print(wv.shape)\n",
    "# print(\"wv:\")\n",
    "# for x in range(100):\n",
    "#     print(\"%16.8f,%16.8f,%16.8f,%16.8f\" %(wv[0][x],wv[1][x],wv[2][x],wv[3][x]))\n",
    "awo=None\n",
    "awo = pyscf.dft.numint._scale_ao(ao_value, wv, out=awo)\n",
    "print(awo.shape)\n",
    "print(\"awo:\")\n",
    "for x in range(100):\n",
    "    print(\"%16.8f,%16.8f\" %(awo[x][0]*2,awo[x][1]*2))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 47,
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "(4, 17308, 10)\n",
      "     -0.00602455,     -0.00003845,     0\n",
      "     -0.01512194,     -0.00009652,     1\n",
      "     -0.03086721,     -0.00019705,     2\n",
      "     -0.05526326,     -0.00035304,     3\n",
      "     -0.09031826,     -0.00057792,     4\n",
      "     -0.13791345,     -0.00088560,     5\n",
      "     -0.19954936,     -0.00129027,     6\n",
      "     -0.27589787,     -0.00180638,     7\n",
      "     -0.36609308,     -0.00244856,     8\n",
      "     -0.46675857,     -0.00323144,     9\n",
      "      0.00602455,      0.00003845,    10\n",
      "      0.01512194,      0.00009652,    11\n",
      "      0.03086721,      0.00019705,    12\n",
      "      0.05526326,      0.00035304,    13\n",
      "      0.09031826,      0.00057792,    14\n",
      "      0.13791345,      0.00088560,    15\n",
      "      0.19954936,      0.00129027,    16\n",
      "      0.27589787,      0.00180638,    17\n",
      "      0.36609308,      0.00244856,    18\n",
      "      0.46675857,      0.00323144,    19\n",
      "     -0.00000000,     -0.00000000,    20\n",
      "     -0.00000000,     -0.00000000,    21\n",
      "     -0.00000000,     -0.00000000,    22\n",
      "     -0.00000000,     -0.00000000,    23\n",
      "     -0.00000000,     -0.00000000,    24\n",
      "     -0.00000000,     -0.00000000,    25\n",
      "     -0.00000000,     -0.00000000,    26\n",
      "     -0.00000000,     -0.00000000,    27\n",
      "     -0.00000000,     -0.00000000,    28\n",
      "     -0.00000000,     -0.00000000,    29\n",
      "     -0.00000000,     -0.00000000,    30\n",
      "     -0.00000000,     -0.00000000,    31\n",
      "     -0.00000000,     -0.00000000,    32\n",
      "     -0.00000000,     -0.00000000,    33\n",
      "     -0.00000000,     -0.00000000,    34\n",
      "     -0.00000000,     -0.00000000,    35\n",
      "     -0.00000000,     -0.00000000,    36\n",
      "     -0.00000000,     -0.00000000,    37\n",
      "     -0.00000000,     -0.00000000,    38\n",
      "     -0.00000000,     -0.00000000,    39\n",
      "     -0.00000000,     -0.00000000,    40\n",
      "     -0.00000000,     -0.00000000,    41\n",
      "     -0.00000000,     -0.00000000,    42\n",
      "     -0.00000000,     -0.00000000,    43\n",
      "     -0.00000000,     -0.00000000,    44\n",
      "     -0.00000000,     -0.00000000,    45\n",
      "     -0.00000000,     -0.00000000,    46\n",
      "     -0.00000000,     -0.00000000,    47\n",
      "     -0.00000000,     -0.00000000,    48\n",
      "     -0.00000000,     -0.00000000,    49\n",
      "     -0.00000000,     -0.00000000,    50\n",
      "     -0.00000000,     -0.00000000,    51\n",
      "     -0.00000000,     -0.00000000,    52\n",
      "     -0.00000000,     -0.00000000,    53\n",
      "     -0.00000000,     -0.00000000,    54\n",
      "     -0.00000000,     -0.00000000,    55\n",
      "     -0.00000000,     -0.00000000,    56\n",
      "     -0.00000000,     -0.00000000,    57\n",
      "     -0.00000000,     -0.00000000,    58\n",
      "     -0.00000000,     -0.00000000,    59\n",
      "     -0.00000000,     -0.00000000,    60\n",
      "     -0.00000000,     -0.00000000,    61\n",
      "     -0.00000000,     -0.00000000,    62\n",
      "     -0.00000000,     -0.00000000,    63\n",
      "     -0.00000000,     -0.00000000,    64\n",
      "     -0.00000000,     -0.00000000,    65\n",
      "     -0.00000000,     -0.00000000,    66\n",
      "     -0.00000000,     -0.00000000,    67\n",
      "     -0.00000000,     -0.00000000,    68\n",
      "     -0.00000000,     -0.00000000,    69\n",
      "     -0.00000000,     -0.00000000,    70\n",
      "     -0.00000000,     -0.00000000,    71\n",
      "     -0.00000000,     -0.00000000,    72\n",
      "     -0.00000000,     -0.00000000,    73\n",
      "     -0.00000000,     -0.00000000,    74\n",
      "     -0.00000000,     -0.00000000,    75\n",
      "     -0.00000000,     -0.00000000,    76\n",
      "     -0.00000000,     -0.00000000,    77\n",
      "     -0.00000000,     -0.00000000,    78\n",
      "     -0.00000000,     -0.00000000,    79\n",
      "     -0.00000000,     -0.00000000,    80\n",
      "     -0.00000000,     -0.00000000,    81\n",
      "     -0.00000000,     -0.00000000,    82\n",
      "     -0.00000000,     -0.00000000,    83\n",
      "     -0.00000000,     -0.00000000,    84\n",
      "     -0.00000000,     -0.00000000,    85\n",
      "     -0.00000000,     -0.00000000,    86\n",
      "     -0.00000000,     -0.00000000,    87\n",
      "     -0.00000000,     -0.00000000,    88\n",
      "     -0.00000000,     -0.00000000,    89\n",
      "     -0.00000000,     -0.00000000,    90\n",
      "     -0.00000000,     -0.00000000,    91\n",
      "     -0.00000000,     -0.00000000,    92\n",
      "     -0.00000000,     -0.00000000,    93\n",
      "     -0.00000000,     -0.00000000,    94\n",
      "     -0.00000000,     -0.00000000,    95\n",
      "     -0.00000000,     -0.00000000,    96\n",
      "     -0.00000000,     -0.00000000,    97\n",
      "     -0.00000000,     -0.00000000,    98\n",
      "     -0.00000000,     -0.00000000,    99\n",
      "     -0.00000000,     -0.00000000,   100\n",
      "     -0.00000000,     -0.00000000,   101\n",
      "     -0.00000000,     -0.00000000,   102\n",
      "     -0.00000000,     -0.00000000,   103\n",
      "     -0.00116410,     -0.00000743,   104\n",
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      "      0.00002820,      0.00906155,  1769\n",
      "      0.00000338,      0.00541569,  1770\n",
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      "     -0.63957650,     -0.01361620,  1772\n",
      "     -0.56715010,     -0.01592234,  1773\n",
      "     -0.51272685,     -0.01843087,  1774\n",
      "     -0.47576841,     -0.02112385,  1775\n",
      "      0.63957650,      0.01361620,  1776\n",
      "      0.56715010,      0.01592234,  1777\n",
      "      0.51272685,      0.01843087,  1778\n",
      "      0.47576841,      0.02112385,  1779\n",
      "      0.01218724,      0.03418797,  1780\n",
      "      0.00553485,      0.02948023,  1781\n",
      "      0.00211732,      0.02423325,  1782\n",
      "      0.00065865,      0.01881197,  1783\n",
      "      0.00015924,      0.01362511,  1784\n",
      "      0.00002820,      0.00906155,  1785\n",
      "      0.00000338,      0.00541569,  1786\n",
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      "     -0.63957650,     -0.01361620,  1788\n",
      "     -0.56715010,     -0.01592234,  1789\n",
      "     -0.51272685,     -0.01843087,  1790\n",
      "     -0.47576841,     -0.02112385,  1791\n",
      "      0.63957650,      0.01361620,  1792\n",
      "      0.56715010,      0.01592234,  1793\n",
      "      0.51272685,      0.01843087,  1794\n",
      "      0.47576841,      0.02112385,  1795\n",
      "      0.01218724,      0.03418797,  1796\n",
      "      0.00553485,      0.02948023,  1797\n",
      "      0.00211732,      0.02423325,  1798\n",
      "      0.00065865,      0.01881197,  1799\n",
      "      0.00015924,      0.01362511,  1800\n",
      "      0.00002820,      0.00906155,  1801\n",
      "      0.00000338,      0.00541569,  1802\n",
      "      0.00000024,      0.00282236,  1803\n",
      "     -0.30033491,     -0.00639395,  1804\n",
      "     -0.26632463,     -0.00747688,  1805\n",
      "     -0.24076834,     -0.00865484,  1806\n",
      "     -0.22341325,     -0.00991942,  1807\n",
      "     -0.00572293,     -0.01605412,  1808\n",
      "     -0.00259908,     -0.01384345,  1809\n",
      "     -0.00099426,     -0.01137955,  1810\n",
      "     -0.00030929,     -0.00883380,  1811\n",
      "     -0.00007478,     -0.00639813,  1812\n",
      "     -0.00001324,     -0.00425516,  1813\n",
      "     -0.00000158,     -0.00254312,  1814\n",
      "     -0.00000011,     -0.00132534,  1815\n",
      "      0.30033491,      0.00639395,  1816\n",
      "      0.26632463,      0.00747688,  1817\n",
      "      0.24076834,      0.00865484,  1818\n",
      "      0.22341325,      0.00991942,  1819\n",
      "      0.00572293,      0.01605412,  1820\n",
      "      0.00259908,      0.01384345,  1821\n",
      "      0.00099426,      0.01137955,  1822\n",
      "      0.00030929,      0.00883380,  1823\n",
      "      0.00007478,      0.00639813,  1824\n",
      "      0.00001324,      0.00425516,  1825\n",
      "      0.00000158,      0.00254312,  1826\n",
      "      0.00000011,      0.00132534,  1827\n",
      "     -0.30033491,     -0.00639395,  1828\n",
      "     -0.26632463,     -0.00747688,  1829\n",
      "     -0.24076834,     -0.00865484,  1830\n",
      "     -0.22341325,     -0.00991942,  1831\n",
      "     -0.00572293,     -0.01605412,  1832\n",
      "     -0.00259908,     -0.01384345,  1833\n",
      "     -0.00099426,     -0.01137955,  1834\n",
      "     -0.00030929,     -0.00883380,  1835\n",
      "     -0.00007478,     -0.00639813,  1836\n",
      "     -0.00001324,     -0.00425516,  1837\n",
      "     -0.00000158,     -0.00254312,  1838\n",
      "     -0.00000011,     -0.00132534,  1839\n",
      "      0.30033491,      0.00639395,  1840\n",
      "      0.26632463,      0.00747688,  1841\n",
      "      0.24076834,      0.00865484,  1842\n",
      "      0.22341325,      0.00991942,  1843\n",
      "      0.00572293,      0.01605412,  1844\n",
      "      0.00259908,      0.01384345,  1845\n",
      "      0.00099426,      0.01137955,  1846\n",
      "      0.00030929,      0.00883380,  1847\n",
      "      0.00007478,      0.00639813,  1848\n",
      "      0.00001324,      0.00425516,  1849\n",
      "      0.00000158,      0.00254312,  1850\n",
      "      0.00000011,      0.00132534,  1851\n",
      "     -0.30033491,     -0.00639395,  1852\n",
      "     -0.26632463,     -0.00747688,  1853\n",
      "     -0.24076834,     -0.00865484,  1854\n",
      "     -0.22341325,     -0.00991942,  1855\n",
      "     -0.00572293,     -0.01605412,  1856\n",
      "     -0.00259908,     -0.01384345,  1857\n",
      "     -0.00099426,     -0.01137955,  1858\n",
      "     -0.00030929,     -0.00883380,  1859\n",
      "     -0.00007478,     -0.00639813,  1860\n",
      "     -0.00001324,     -0.00425516,  1861\n",
      "     -0.00000158,     -0.00254312,  1862\n",
      "     -0.00000011,     -0.00132534,  1863\n",
      "      0.30033491,      0.00639395,  1864\n",
      "      0.26632463,      0.00747688,  1865\n",
      "      0.24076834,      0.00865484,  1866\n",
      "      0.22341325,      0.00991942,  1867\n",
      "      0.00572293,      0.01605412,  1868\n",
      "      0.00259908,      0.01384345,  1869\n",
      "      0.00099426,      0.01137955,  1870\n",
      "      0.00030929,      0.00883380,  1871\n",
      "      0.00007478,      0.00639813,  1872\n",
      "      0.00001324,      0.00425516,  1873\n",
      "      0.00000158,      0.00254312,  1874\n",
      "      0.00000011,      0.00132534,  1875\n",
      "     -0.30033491,     -0.00639395,  1876\n",
      "     -0.26632463,     -0.00747688,  1877\n",
      "     -0.24076834,     -0.00865484,  1878\n",
      "     -0.22341325,     -0.00991942,  1879\n",
      "     -0.00572293,     -0.01605412,  1880\n",
      "     -0.00259908,     -0.01384345,  1881\n",
      "     -0.00099426,     -0.01137955,  1882\n",
      "     -0.00030929,     -0.00883380,  1883\n",
      "     -0.00007478,     -0.00639813,  1884\n",
      "     -0.00001324,     -0.00425516,  1885\n",
      "     -0.00000158,     -0.00254312,  1886\n",
      "     -0.00000011,     -0.00132534,  1887\n",
      "      0.30033491,      0.00639395,  1888\n",
      "      0.26632463,      0.00747688,  1889\n",
      "      0.24076834,      0.00865484,  1890\n",
      "      0.22341325,      0.00991942,  1891\n",
      "      0.00572293,      0.01605412,  1892\n",
      "      0.00259908,      0.01384345,  1893\n",
      "      0.00099426,      0.01137955,  1894\n",
      "      0.00030929,      0.00883380,  1895\n",
      "      0.00007478,      0.00639813,  1896\n",
      "      0.00001324,      0.00425516,  1897\n",
      "      0.00000158,      0.00254312,  1898\n",
      "      0.00000011,      0.00132534,  1899\n",
      "     -0.30033491,     -0.00639395,  1900\n",
      "     -0.26632463,     -0.00747688,  1901\n",
      "     -0.24076834,     -0.00865484,  1902\n",
      "     -0.22341325,     -0.00991942,  1903\n",
      "     -0.00572293,     -0.01605412,  1904\n",
      "     -0.00259908,     -0.01384345,  1905\n",
      "     -0.00099426,     -0.01137955,  1906\n",
      "     -0.00030929,     -0.00883380,  1907\n",
      "     -0.00007478,     -0.00639813,  1908\n",
      "     -0.00001324,     -0.00425516,  1909\n",
      "     -0.00000158,     -0.00254312,  1910\n",
      "     -0.00000011,     -0.00132534,  1911\n",
      "      0.30033491,      0.00639395,  1912\n",
      "      0.26632463,      0.00747688,  1913\n",
      "      0.24076834,      0.00865484,  1914\n",
      "      0.22341325,      0.00991942,  1915\n",
      "      0.00572293,      0.01605412,  1916\n",
      "      0.00259908,      0.01384345,  1917\n",
      "      0.00099426,      0.01137955,  1918\n",
      "      0.00030929,      0.00883380,  1919\n",
      "      0.00007478,      0.00639813,  1920\n",
      "      0.00001324,      0.00425516,  1921\n",
      "      0.00000158,      0.00254312,  1922\n",
      "      0.00000011,      0.00132534,  1923\n",
      "     -0.30033491,     -0.00639395,  1924\n",
      "     -0.26632463,     -0.00747688,  1925\n",
      "     -0.24076834,     -0.00865484,  1926\n",
      "     -0.22341325,     -0.00991942,  1927\n",
      "     -0.00572293,     -0.01605412,  1928\n",
      "     -0.00259908,     -0.01384345,  1929\n",
      "     -0.00099426,     -0.01137955,  1930\n",
      "     -0.00030929,     -0.00883380,  1931\n",
      "     -0.00007478,     -0.00639813,  1932\n",
      "     -0.00001324,     -0.00425516,  1933\n",
      "     -0.00000158,     -0.00254312,  1934\n",
      "     -0.00000011,     -0.00132534,  1935\n",
      "      0.30033491,      0.00639395,  1936\n",
      "      0.26632463,      0.00747688,  1937\n",
      "      0.24076834,      0.00865484,  1938\n",
      "      0.22341325,      0.00991942,  1939\n",
      "      0.00572293,      0.01605412,  1940\n",
      "      0.00259908,      0.01384345,  1941\n",
      "      0.00099426,      0.01137955,  1942\n",
      "      0.00030929,      0.00883380,  1943\n",
      "      0.00007478,      0.00639813,  1944\n",
      "      0.00001324,      0.00425516,  1945\n",
      "      0.00000158,      0.00254312,  1946\n",
      "      0.00000011,      0.00132534,  1947\n",
      "     -0.30033491,     -0.00639395,  1948\n",
      "     -0.26632463,     -0.00747688,  1949\n",
      "     -0.24076834,     -0.00865484,  1950\n",
      "     -0.22341325,     -0.00991942,  1951\n",
      "     -0.00572293,     -0.01605412,  1952\n",
      "     -0.00259908,     -0.01384345,  1953\n",
      "     -0.00099426,     -0.01137955,  1954\n",
      "     -0.00030929,     -0.00883380,  1955\n",
      "     -0.00007478,     -0.00639813,  1956\n",
      "     -0.00001324,     -0.00425516,  1957\n",
      "     -0.00000158,     -0.00254312,  1958\n",
      "     -0.00000011,     -0.00132534,  1959\n",
      "      0.30033491,      0.00639395,  1960\n",
      "      0.26632463,      0.00747688,  1961\n",
      "      0.24076834,      0.00865484,  1962\n",
      "      0.22341325,      0.00991942,  1963\n",
      "      0.00572293,      0.01605412,  1964\n",
      "      0.00259908,      0.01384345,  1965\n",
      "      0.00099426,      0.01137955,  1966\n",
      "      0.00030929,      0.00883380,  1967\n",
      "      0.00007478,      0.00639813,  1968\n",
      "      0.00001324,      0.00425516,  1969\n",
      "      0.00000158,      0.00254312,  1970\n",
      "      0.00000011,      0.00132534,  1971\n",
      "     -0.30033491,     -0.00639395,  1972\n",
      "     -0.26632463,     -0.00747688,  1973\n",
      "     -0.24076834,     -0.00865484,  1974\n",
      "     -0.22341325,     -0.00991942,  1975\n",
      "     -0.00572293,     -0.01605412,  1976\n",
      "     -0.00259908,     -0.01384345,  1977\n",
      "     -0.00099426,     -0.01137955,  1978\n",
      "     -0.00030929,     -0.00883380,  1979\n",
      "     -0.00007478,     -0.00639813,  1980\n",
      "     -0.00001324,     -0.00425516,  1981\n",
      "     -0.00000158,     -0.00254312,  1982\n",
      "     -0.00000011,     -0.00132534,  1983\n",
      "      0.30033491,      0.00639395,  1984\n",
      "      0.26632463,      0.00747688,  1985\n",
      "      0.24076834,      0.00865484,  1986\n",
      "      0.22341325,      0.00991942,  1987\n",
      "      0.00572293,      0.01605412,  1988\n",
      "      0.00259908,      0.01384345,  1989\n",
      "      0.00099426,      0.01137955,  1990\n",
      "      0.00030929,      0.00883380,  1991\n",
      "      0.00007478,      0.00639813,  1992\n",
      "      0.00001324,      0.00425516,  1993\n",
      "      0.00000158,      0.00254312,  1994\n",
      "      0.00000011,      0.00132534,  1995\n",
      "     -0.48705130,     -0.01036903,  1996\n",
      "     -0.43189703,     -0.01212520,  1997\n",
      "     -0.39045255,     -0.01403551,  1998\n",
      "     -0.36230791,     -0.01608627,  1999\n",
      "     -0.00928084,     -0.02603487,  2000\n",
      "     -0.00421490,     -0.02244983,  2001\n",
      "     -0.00161238,     -0.01845415,  2002\n",
      "     -0.00050157,     -0.01432572,  2003\n",
      "     -0.00012127,     -0.01037582,  2004\n",
      "     -0.00002147,     -0.00690057,  2005\n",
      "     -0.00000257,     -0.00412417,  2006\n",
      "     -0.00000019,     -0.00214929,  2007\n",
      "      0.48705130,      0.01036903,  2008\n",
      "      0.43189703,      0.01212520,  2009\n",
      "      0.39045255,      0.01403551,  2010\n",
      "      0.36230791,      0.01608627,  2011\n",
      "      0.00928084,      0.02603487,  2012\n",
      "      0.00421490,      0.02244983,  2013\n",
      "      0.00161238,      0.01845415,  2014\n",
      "      0.00050157,      0.01432572,  2015\n",
      "      0.00012127,      0.01037582,  2016\n",
      "      0.00002147,      0.00690057,  2017\n",
      "      0.00000257,      0.00412417,  2018\n",
      "      0.00000019,      0.00214929,  2019\n",
      "     -0.48705130,     -0.01036903,  2020\n",
      "     -0.43189703,     -0.01212520,  2021\n",
      "     -0.39045255,     -0.01403551,  2022\n",
      "     -0.36230791,     -0.01608627,  2023\n",
      "     -0.00928084,     -0.02603487,  2024\n",
      "     -0.00421490,     -0.02244983,  2025\n",
      "     -0.00161238,     -0.01845415,  2026\n",
      "     -0.00050157,     -0.01432572,  2027\n",
      "     -0.00012127,     -0.01037582,  2028\n",
      "     -0.00002147,     -0.00690057,  2029\n",
      "     -0.00000257,     -0.00412417,  2030\n",
      "     -0.00000019,     -0.00214929,  2031\n",
      "      0.48705130,      0.01036903,  2032\n",
      "      0.43189703,      0.01212520,  2033\n",
      "      0.39045255,      0.01403551,  2034\n",
      "      0.36230791,      0.01608627,  2035\n",
      "      0.00928084,      0.02603487,  2036\n",
      "      0.00421490,      0.02244983,  2037\n",
      "      0.00161238,      0.01845415,  2038\n",
      "      0.00050157,      0.01432572,  2039\n",
      "      0.00012127,      0.01037582,  2040\n",
      "      0.00002147,      0.00690057,  2041\n",
      "      0.00000257,      0.00412417,  2042\n",
      "      0.00000019,      0.00214929,  2043\n",
      "     -0.48705130,     -0.01036903,  2044\n",
      "     -0.43189703,     -0.01212520,  2045\n",
      "     -0.39045255,     -0.01403551,  2046\n",
      "     -0.36230791,     -0.01608627,  2047\n",
      "     -0.00928084,     -0.02603487,  2048\n",
      "     -0.00421490,     -0.02244983,  2049\n",
      "     -0.00161238,     -0.01845415,  2050\n",
      "     -0.00050157,     -0.01432572,  2051\n",
      "     -0.00012127,     -0.01037582,  2052\n",
      "     -0.00002147,     -0.00690057,  2053\n",
      "     -0.00000257,     -0.00412417,  2054\n",
      "     -0.00000019,     -0.00214929,  2055\n",
      "      0.48705130,      0.01036903,  2056\n",
      "      0.43189703,      0.01212520,  2057\n",
      "      0.39045255,      0.01403551,  2058\n",
      "      0.36230791,      0.01608627,  2059\n",
      "      0.00928084,      0.02603487,  2060\n",
      "      0.00421490,      0.02244983,  2061\n",
      "      0.00161238,      0.01845415,  2062\n",
      "      0.00050157,      0.01432572,  2063\n",
      "      0.00012127,      0.01037582,  2064\n",
      "      0.00002147,      0.00690057,  2065\n",
      "      0.00000257,      0.00412417,  2066\n",
      "      0.00000019,      0.00214929,  2067\n",
      "     -0.48705130,     -0.01036903,  2068\n",
      "     -0.43189703,     -0.01212520,  2069\n",
      "     -0.39045255,     -0.01403551,  2070\n",
      "     -0.36230791,     -0.01608627,  2071\n",
      "     -0.00928084,     -0.02603487,  2072\n",
      "     -0.00421490,     -0.02244983,  2073\n",
      "     -0.00161238,     -0.01845415,  2074\n",
      "     -0.00050157,     -0.01432572,  2075\n",
      "     -0.00012127,     -0.01037582,  2076\n",
      "     -0.00002147,     -0.00690057,  2077\n",
      "     -0.00000257,     -0.00412417,  2078\n",
      "     -0.00000019,     -0.00214929,  2079\n",
      "      0.48705130,      0.01036903,  2080\n",
      "      0.43189703,      0.01212520,  2081\n",
      "      0.39045255,      0.01403551,  2082\n",
      "      0.36230791,      0.01608627,  2083\n",
      "      0.00928084,      0.02603487,  2084\n",
      "      0.00421490,      0.02244983,  2085\n",
      "      0.00161238,      0.01845415,  2086\n",
      "      0.00050157,      0.01432572,  2087\n",
      "      0.00012127,      0.01037582,  2088\n",
      "      0.00002147,      0.00690057,  2089\n",
      "      0.00000257,      0.00412417,  2090\n",
      "      0.00000019,      0.00214929,  2091\n",
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    {
     "name": "stdout",
     "output_type": "stream",
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    {
     "name": "stdout",
     "output_type": "stream",
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      "     -0.00004616,     -0.00617282, 12241\n",
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      "     -0.15557438,     -0.04051983, 12282\n",
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      "     -0.18604980,     -0.03754438, 12295\n",
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      "     -0.00010643,     -0.00245703, 12301\n",
      "     -0.00002143,     -0.00136097, 12302\n",
      "     -0.00000293,     -0.00063749, 12303\n",
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      "     -0.00000001,     -0.00003589, 12305\n",
      "     -0.15557438,     -0.04051983, 12306\n",
      "     -0.14818731,     -0.04042425, 12307\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
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      "     -0.10068002,     -0.04006459, 13580\n",
      "     -0.08884230,     -0.03943915, 13581\n",
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      "     -0.02999608,     -0.03248422, 13586\n",
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      "     -0.17971748,     -0.03388899, 13591\n",
      "     -0.16725237,     -0.03261116, 13592\n",
      "     -0.15189823,     -0.03113071, 13593\n",
      "     -0.13417674,     -0.02943340, 13594\n",
      "     -0.11495152,     -0.02751038, 13595\n",
      "     -0.09527114,     -0.02536071, 13596\n",
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      "     -0.05840502,     -0.02043412, 13598\n",
      "     -0.04261598,     -0.01772022, 13599\n",
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      "     -0.01054788,     -0.00932014, 13602\n",
      "     -0.11190965,     -0.04050965, 13603\n",
      "     -0.10068002,     -0.04006459, 13604\n",
      "     -0.08884230,     -0.03943915, 13605\n",
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      "     -0.06418954,     -0.03751289, 13607\n",
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      "     -0.04045699,     -0.03447674, 13609\n",
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      "     -0.01377211,     -0.02753450, 13612\n",
      "     -0.00834722,     -0.02462617, 13613\n",
      "     -0.00461550,     -0.02150076, 13614\n",
      "     -0.17971748,     -0.03388899, 13615\n",
      "     -0.16725237,     -0.03261116, 13616\n",
      "     -0.15189823,     -0.03113071, 13617\n",
      "     -0.13417674,     -0.02943340, 13618\n",
      "     -0.11495152,     -0.02751038, 13619\n",
      "     -0.09527114,     -0.02536071, 13620\n",
      "     -0.07615078,     -0.02299416, 13621\n",
      "     -0.05840502,     -0.02043412, 13622\n",
      "     -0.04261598,     -0.01772022, 13623\n",
      "     -0.02920358,     -0.01491005, 13624\n",
      "     -0.01847145,     -0.01207941, 13625\n",
      "     -0.01054788,     -0.00932014, 13626\n",
      "     -0.11190965,     -0.04050965, 13627\n",
      "     -0.10068002,     -0.04006459, 13628\n",
      "     -0.08884230,     -0.03943915, 13629\n",
      "     -0.07658838,     -0.03859976, 13630\n",
      "     -0.06418954,     -0.03751289, 13631\n",
      "     -0.05200356,     -0.03614724, 13632\n",
      "     -0.04045699,     -0.03447674, 13633\n",
      "     -0.02999608,     -0.03248422, 13634\n",
      "     -0.02101371,     -0.03016562, 13635\n",
      "     -0.01377211,     -0.02753450, 13636\n",
      "     -0.00834722,     -0.02462617, 13637\n",
      "     -0.00461550,     -0.02150076, 13638\n",
      "     -0.17971748,     -0.03388899, 13639\n",
      "     -0.16725237,     -0.03261116, 13640\n",
      "     -0.15189823,     -0.03113071, 13641\n",
      "     -0.13417674,     -0.02943340, 13642\n",
      "     -0.11495152,     -0.02751038, 13643\n",
      "     -0.09527114,     -0.02536071, 13644\n",
      "     -0.07615078,     -0.02299416, 13645\n",
      "     -0.05840502,     -0.02043412, 13646\n",
      "     -0.04261598,     -0.01772022, 13647\n",
      "     -0.02920358,     -0.01491005, 13648\n",
      "     -0.01847145,     -0.01207941, 13649\n",
      "     -0.01054788,     -0.00932014, 13650\n",
      "     -0.11190965,     -0.04050965, 13651\n",
      "     -0.10068002,     -0.04006459, 13652\n",
      "     -0.08884230,     -0.03943915, 13653\n",
      "     -0.07658838,     -0.03859976, 13654\n",
      "     -0.06418954,     -0.03751289, 13655\n",
      "     -0.05200356,     -0.03614724, 13656\n",
      "     -0.04045699,     -0.03447674, 13657\n",
      "     -0.02999608,     -0.03248422, 13658\n",
      "     -0.02101371,     -0.03016562, 13659\n",
      "     -0.01377211,     -0.02753450, 13660\n",
      "     -0.00834722,     -0.02462617, 13661\n",
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      "     -0.17971748,     -0.03388899, 13663\n",
      "     -0.16725237,     -0.03261116, 13664\n",
      "     -0.15189823,     -0.03113071, 13665\n",
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      "     -0.11190965,     -0.04050965, 13675\n",
      "     -0.10068002,     -0.04006459, 13676\n",
      "     -0.08884230,     -0.03943915, 13677\n",
      "     -0.07658838,     -0.03859976, 13678\n",
      "     -0.06418954,     -0.03751289, 13679\n",
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      "     -0.17971748,     -0.03388899, 13687\n",
      "     -0.16725237,     -0.03261116, 13688\n",
      "     -0.15189823,     -0.03113071, 13689\n",
      "     -0.13417674,     -0.02943340, 13690\n",
      "     -0.11495152,     -0.02751038, 13691\n",
      "     -0.09527114,     -0.02536071, 13692\n",
      "     -0.07615078,     -0.02299416, 13693\n",
      "     -0.05840502,     -0.02043412, 13694\n",
      "     -0.04261598,     -0.01772022, 13695\n",
      "     -0.02920358,     -0.01491005, 13696\n",
      "     -0.01847145,     -0.01207941, 13697\n",
      "     -0.01054788,     -0.00932014, 13698\n",
      "     -0.11190965,     -0.04050965, 13699\n",
      "     -0.10068002,     -0.04006459, 13700\n",
      "     -0.08884230,     -0.03943915, 13701\n",
      "     -0.07658838,     -0.03859976, 13702\n",
      "     -0.06418954,     -0.03751289, 13703\n",
      "     -0.05200356,     -0.03614724, 13704\n",
      "     -0.04045699,     -0.03447674, 13705\n",
      "     -0.02999608,     -0.03248422, 13706\n",
      "     -0.02101371,     -0.03016562, 13707\n",
      "     -0.01377211,     -0.02753450, 13708\n",
      "     -0.00834722,     -0.02462617, 13709\n",
      "     -0.00461550,     -0.02150076, 13710\n",
      "     -0.17971748,     -0.03388899, 13711\n",
      "     -0.16725237,     -0.03261116, 13712\n",
      "     -0.15189823,     -0.03113071, 13713\n",
      "     -0.13417674,     -0.02943340, 13714\n",
      "     -0.11495152,     -0.02751038, 13715\n",
      "     -0.09527114,     -0.02536071, 13716\n",
      "     -0.07615078,     -0.02299416, 13717\n",
      "     -0.05840502,     -0.02043412, 13718\n",
      "     -0.04261598,     -0.01772022, 13719\n",
      "     -0.02920358,     -0.01491005, 13720\n",
      "     -0.01847145,     -0.01207941, 13721\n",
      "     -0.01054788,     -0.00932014, 13722\n",
      "     -0.11190965,     -0.04050965, 13723\n",
      "     -0.10068002,     -0.04006459, 13724\n",
      "     -0.08884230,     -0.03943915, 13725\n",
      "     -0.07658838,     -0.03859976, 13726\n",
      "     -0.06418954,     -0.03751289, 13727\n",
      "     -0.05200356,     -0.03614724, 13728\n",
      "     -0.04045699,     -0.03447674, 13729\n",
      "     -0.02999608,     -0.03248422, 13730\n",
      "     -0.02101371,     -0.03016562, 13731\n",
      "     -0.01377211,     -0.02753450, 13732\n",
      "     -0.00834722,     -0.02462617, 13733\n",
      "     -0.00461550,     -0.02150076, 13734\n",
      "     -0.17971748,     -0.03388899, 13735\n",
      "     -0.16725237,     -0.03261116, 13736\n",
      "     -0.15189823,     -0.03113071, 13737\n",
      "     -0.13417674,     -0.02943340, 13738\n",
      "     -0.11495152,     -0.02751038, 13739\n",
      "     -0.09527114,     -0.02536071, 13740\n",
      "     -0.07615078,     -0.02299416, 13741\n",
      "     -0.05840502,     -0.02043412, 13742\n",
      "     -0.04261598,     -0.01772022, 13743\n",
      "     -0.02920358,     -0.01491005, 13744\n",
      "     -0.01847145,     -0.01207941, 13745\n",
      "     -0.01054788,     -0.00932014, 13746\n",
      "     -0.11190965,     -0.04050965, 13747\n",
      "     -0.10068002,     -0.04006459, 13748\n",
      "     -0.08884230,     -0.03943915, 13749\n",
      "     -0.07658838,     -0.03859976, 13750\n",
      "     -0.06418954,     -0.03751289, 13751\n",
      "     -0.05200356,     -0.03614724, 13752\n",
      "     -0.04045699,     -0.03447674, 13753\n",
      "     -0.02999608,     -0.03248422, 13754\n",
      "     -0.02101371,     -0.03016562, 13755\n",
      "     -0.01377211,     -0.02753450, 13756\n",
      "     -0.00834722,     -0.02462617, 13757\n",
      "     -0.00461550,     -0.02150076, 13758\n",
      "     -0.17971748,     -0.03388899, 13759\n",
      "     -0.16725237,     -0.03261116, 13760\n",
      "     -0.15189823,     -0.03113071, 13761\n",
      "     -0.13417674,     -0.02943340, 13762\n",
      "     -0.11495152,     -0.02751038, 13763\n",
      "     -0.09527114,     -0.02536071, 13764\n",
      "     -0.07615078,     -0.02299416, 13765\n",
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      "     -0.04261598,     -0.01772022, 13767\n",
      "     -0.02920358,     -0.01491005, 13768\n",
      "     -0.01847145,     -0.01207941, 13769\n",
      "     -0.01054788,     -0.00932014, 13770\n",
      "     -0.08328592,     -0.04338436, 13771\n",
      "     -0.07188535,     -0.04302226, 13772\n",
      "     -0.06042814,     -0.04240978, 13773\n",
      "     -0.04923376,     -0.04150207, 13774\n",
      "     -0.03866763,     -0.04025722, 13775\n",
      "     -0.02909617,     -0.03864006, 13776\n",
      "     -0.02083160,     -0.03662677, 13777\n",
      "     -0.01407925,     -0.03420999, 13778\n",
      "     -0.00890142,     -0.03140404, 13779\n",
      "     -0.00520935,     -0.02824952, 13780\n",
      "     -0.00278741,     -0.02481632, 13781\n",
      "     -0.00134402,     -0.02120399, 13782\n",
      "     -0.34931995,     -0.02649955, 13783\n",
      "     -0.35309975,     -0.02382184, 13784\n",
      "     -0.34126214,     -0.02073904, 13785\n",
      "     -0.30732785,     -0.01722670, 13786\n",
      "     -0.24711833,     -0.01327403, 13787\n",
      "     -0.16344764,     -0.00889061, 13788\n",
      "     -0.06975852,     -0.00411448, 13789\n",
      "      0.01420079,      0.00097904, 13790\n",
      "      0.07203545,      0.00626869, 13791\n",
      "      0.09864303,      0.01158023, 13792\n",
      "      0.10155415,      0.01668341, 13793\n",
      "      0.09261099,      0.02129599, 13794\n",
      "     -0.08328592,     -0.04338436, 13795\n",
      "     -0.07188535,     -0.04302226, 13796\n",
      "     -0.06042814,     -0.04240978, 13797\n",
      "     -0.04923376,     -0.04150207, 13798\n",
      "     -0.03866763,     -0.04025722, 13799\n",
      "     -0.02909617,     -0.03864006, 13800\n",
      "     -0.02083160,     -0.03662677, 13801\n",
      "     -0.01407925,     -0.03420999, 13802\n",
      "     -0.00890142,     -0.03140404, 13803\n",
      "     -0.00520935,     -0.02824952, 13804\n",
      "     -0.00278741,     -0.02481632, 13805\n",
      "     -0.00134402,     -0.02120399, 13806\n",
      "     -0.34931995,     -0.02649955, 13807\n",
      "     -0.35309975,     -0.02382184, 13808\n",
      "     -0.34126214,     -0.02073904, 13809\n",
      "     -0.30732785,     -0.01722670, 13810\n",
      "     -0.24711833,     -0.01327403, 13811\n",
      "     -0.16344764,     -0.00889061, 13812\n",
      "     -0.06975852,     -0.00411448, 13813\n",
      "      0.01420079,      0.00097904, 13814\n",
      "      0.07203545,      0.00626869, 13815\n",
      "      0.09864303,      0.01158023, 13816\n",
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    },
    {
     "name": "stdout",
     "output_type": "stream",
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      "     -0.07290375,     -0.03908620, 16778\n",
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      "     -0.07290375,     -0.03908620, 16802\n",
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      "     -0.04879638,     -0.03663416, 16804\n",
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      "     -0.01238811,     -0.02787914, 16808\n",
      "     -0.00740662,     -0.02490960, 16809\n",
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      "     -0.19034300,     -0.03313639, 16811\n",
      "     -0.17791631,     -0.03173337, 16812\n",
      "     -0.16193870,     -0.03011439, 16813\n",
      "     -0.14291191,     -0.02826589, 16814\n",
      "     -0.12183469,     -0.02618057, 16815\n",
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      "     -0.07886912,     -0.02131910, 16817\n",
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      "     -0.01714102,     -0.00981822, 16821\n",
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      "     -0.08160469,     -0.04352798, 16823\n",
      "     -0.07020359,     -0.04315990, 16824\n",
      "     -0.05879088,     -0.04253563, 16825\n",
      "     -0.04769250,     -0.04160992, 16826\n",
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      "     -0.01984960,     -0.03664578, 16829\n",
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      "     -0.00257427,     -0.02469080, 16833\n",
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      "     -0.37145505,     -0.02591021, 16835\n",
      "     -0.37939810,     -0.02310695, 16836\n",
      "     -0.37061881,     -0.01987622, 16837\n",
      "     -0.33681897,     -0.01619114, 16838\n",
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      "     -0.16814187,     -0.00742810, 16840\n",
      "     -0.05037846,     -0.00239713, 16841\n",
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      "     -0.07020359,     -0.04315990, 16848\n",
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      "     -0.04769250,     -0.04160992, 16850\n",
      "     -0.03727402,     -0.04034085, 16851\n",
      "     -0.02789410,     -0.03869373, 16852\n",
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      "     -0.37145505,     -0.02591021, 16859\n",
      "     -0.37939810,     -0.02310695, 16860\n",
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      "     -0.16814187,     -0.00742810, 16864\n",
      "     -0.05037846,     -0.00239713, 16865\n",
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      "     -0.00122917,     -0.02105451, 16882\n",
      "     -0.37145505,     -0.02591021, 16883\n",
      "     -0.37939810,     -0.02310695, 16884\n",
      "     -0.37061881,     -0.01987622, 16885\n",
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      "     -0.26969659,     -0.01203893, 16887\n",
      "     -0.16814187,     -0.00742810, 16888\n",
      "     -0.05037846,     -0.00239713, 16889\n",
      "      0.05347373,      0.00297602, 16890\n",
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      "     -0.08160469,     -0.04352798, 16895\n",
      "     -0.07020359,     -0.04315990, 16896\n",
      "     -0.05879088,     -0.04253563, 16897\n",
      "     -0.04769250,     -0.04160992, 16898\n",
      "     -0.03727402,     -0.04034085, 16899\n",
      "     -0.02789410,     -0.03869373, 16900\n",
      "     -0.01984960,     -0.03664578, 16901\n",
      "     -0.01332542,     -0.03419129, 16902\n",
      "     -0.00836250,     -0.03134683, 16903\n",
      "     -0.00485421,     -0.02815571, 16904\n",
      "     -0.00257427,     -0.02469080, 16905\n",
      "     -0.00122917,     -0.02105451, 16906\n",
      "     -0.37145505,     -0.02591021, 16907\n",
      "     -0.37939810,     -0.02310695, 16908\n",
      "     -0.37061881,     -0.01987622, 16909\n",
      "     -0.33681897,     -0.01619114, 16910\n",
      "     -0.26969659,     -0.01203893, 16911\n",
      "     -0.16814187,     -0.00742810, 16912\n",
      "     -0.05037846,     -0.00239713, 16913\n",
      "      0.05347373,      0.00297602, 16914\n",
      "      0.12165220,      0.00856431, 16915\n",
      "      0.14750415,      0.01418368, 16916\n",
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      "      0.12207565,      0.02447852, 16918\n",
      "     -0.08160469,     -0.04352798, 16919\n",
      "     -0.07020359,     -0.04315990, 16920\n",
      "     -0.05879088,     -0.04253563, 16921\n",
      "     -0.04769250,     -0.04160992, 16922\n",
      "     -0.03727402,     -0.04034085, 16923\n",
      "     -0.02789410,     -0.03869373, 16924\n",
      "     -0.01984960,     -0.03664578, 16925\n",
      "     -0.01332542,     -0.03419129, 16926\n",
      "     -0.00836250,     -0.03134683, 16927\n",
      "     -0.00485421,     -0.02815571, 16928\n",
      "     -0.00257427,     -0.02469080, 16929\n",
      "     -0.00122917,     -0.02105451, 16930\n",
      "     -0.37145505,     -0.02591021, 16931\n",
      "     -0.37939810,     -0.02310695, 16932\n",
      "     -0.37061881,     -0.01987622, 16933\n",
      "     -0.33681897,     -0.01619114, 16934\n",
      "     -0.26969659,     -0.01203893, 16935\n",
      "     -0.16814187,     -0.00742810, 16936\n",
      "     -0.05037846,     -0.00239713, 16937\n",
      "      0.05347373,      0.00297602, 16938\n",
      "      0.12165220,      0.00856431, 16939\n",
      "      0.14750415,      0.01418368, 16940\n",
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      "     -0.08160469,     -0.04352798, 16943\n",
      "     -0.07020359,     -0.04315990, 16944\n",
      "     -0.05879088,     -0.04253563, 16945\n",
      "     -0.04769250,     -0.04160992, 16946\n",
      "     -0.03727402,     -0.04034085, 16947\n",
      "     -0.02789410,     -0.03869373, 16948\n",
      "     -0.01984960,     -0.03664578, 16949\n",
      "     -0.01332542,     -0.03419129, 16950\n",
      "     -0.00836250,     -0.03134683, 16951\n",
      "     -0.00485421,     -0.02815571, 16952\n",
      "     -0.00257427,     -0.02469080, 16953\n",
      "     -0.00122917,     -0.02105451, 16954\n",
      "     -0.37145505,     -0.02591021, 16955\n",
      "     -0.37939810,     -0.02310695, 16956\n",
      "     -0.37061881,     -0.01987622, 16957\n",
      "     -0.33681897,     -0.01619114, 16958\n",
      "     -0.26969659,     -0.01203893, 16959\n",
      "     -0.16814187,     -0.00742810, 16960\n",
      "     -0.05037846,     -0.00239713, 16961\n",
      "      0.05347373,      0.00297602, 16962\n",
      "      0.12165220,      0.00856431, 16963\n",
      "      0.14750415,      0.01418368, 16964\n",
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      "     -0.08160469,     -0.04352798, 16967\n",
      "     -0.07020359,     -0.04315990, 16968\n",
      "     -0.05879088,     -0.04253563, 16969\n",
      "     -0.04769250,     -0.04160992, 16970\n",
      "     -0.03727402,     -0.04034085, 16971\n",
      "     -0.02789410,     -0.03869373, 16972\n",
      "     -0.01984960,     -0.03664578, 16973\n",
      "     -0.01332542,     -0.03419129, 16974\n",
      "     -0.00836250,     -0.03134683, 16975\n",
      "     -0.00485421,     -0.02815571, 16976\n",
      "     -0.00257427,     -0.02469080, 16977\n",
      "     -0.00122917,     -0.02105451, 16978\n",
      "     -0.37145505,     -0.02591021, 16979\n",
      "     -0.37939810,     -0.02310695, 16980\n",
      "     -0.37061881,     -0.01987622, 16981\n",
      "     -0.33681897,     -0.01619114, 16982\n",
      "     -0.26969659,     -0.01203893, 16983\n",
      "     -0.16814187,     -0.00742810, 16984\n",
      "     -0.05037846,     -0.00239713, 16985\n",
      "      0.05347373,      0.00297602, 16986\n",
      "      0.12165220,      0.00856431, 16987\n",
      "      0.14750415,      0.01418368, 16988\n",
      "      0.14157097,      0.01958920, 16989\n",
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      "     -0.08160469,     -0.04352798, 16991\n",
      "     -0.07020359,     -0.04315990, 16992\n",
      "     -0.05879088,     -0.04253563, 16993\n",
      "     -0.04769250,     -0.04160992, 16994\n",
      "     -0.03727402,     -0.04034085, 16995\n",
      "     -0.02789410,     -0.03869373, 16996\n",
      "     -0.01984960,     -0.03664578, 16997\n",
      "     -0.01332542,     -0.03419129, 16998\n",
      "     -0.00836250,     -0.03134683, 16999\n",
      "     -0.00485421,     -0.02815571, 17000\n",
      "     -0.00257427,     -0.02469080, 17001\n",
      "     -0.00122917,     -0.02105451, 17002\n",
      "     -0.37145505,     -0.02591021, 17003\n",
      "     -0.37939810,     -0.02310695, 17004\n",
      "     -0.37061881,     -0.01987622, 17005\n",
      "     -0.33681897,     -0.01619114, 17006\n",
      "     -0.26969659,     -0.01203893, 17007\n",
      "     -0.16814187,     -0.00742810, 17008\n",
      "     -0.05037846,     -0.00239713, 17009\n",
      "      0.05347373,      0.00297602, 17010\n",
      "      0.12165220,      0.00856431, 17011\n",
      "      0.14750415,      0.01418368, 17012\n",
      "      0.14157097,      0.01958920, 17013\n",
      "      0.12207565,      0.02447852, 17014\n",
      "     -0.00039113,     -0.01687200, 17015\n",
      "     -0.00479501,     -0.01527985, 17016\n",
      "     -0.00479501,     -0.01527985, 17017\n",
      "     -0.00479501,     -0.01527985, 17018\n",
      "     -0.00479501,     -0.01527985, 17019\n",
      "     -0.00128497,     -0.01842915, 17020\n",
      "      0.00497328,      0.00351685, 17021\n",
      "     -0.00128497,     -0.01842915, 17022\n",
      "      0.00497328,      0.00351685, 17023\n",
      "     -0.00128497,     -0.01842915, 17024\n",
      "      0.00497328,      0.00351685, 17025\n",
      "     -0.00128497,     -0.01842915, 17026\n",
      "      0.00497328,      0.00351685, 17027\n",
      "     -0.00229083,     -0.01824413, 17028\n",
      "     -0.00528243,     -0.00673486, 17029\n",
      "     -0.00229083,     -0.01824413, 17030\n",
      "     -0.00528243,     -0.00673486, 17031\n",
      "     -0.00229083,     -0.01824413, 17032\n",
      "     -0.00528243,     -0.00673486, 17033\n",
      "     -0.00229083,     -0.01824413, 17034\n",
      "     -0.00528243,     -0.00673486, 17035\n",
      "     -0.00229083,     -0.01824413, 17036\n",
      "     -0.00528243,     -0.00673486, 17037\n",
      "     -0.00229083,     -0.01824413, 17038\n",
      "     -0.00528243,     -0.00673486, 17039\n",
      "     -0.00229083,     -0.01824413, 17040\n",
      "     -0.00528243,     -0.00673486, 17041\n",
      "     -0.00229083,     -0.01824413, 17042\n",
      "     -0.00528243,     -0.00673486, 17043\n",
      "     -0.00057399,     -0.01753822, 17044\n",
      "      0.07879722,      0.02509839, 17045\n",
      "     -0.00057399,     -0.01753822, 17046\n",
      "      0.07879722,      0.02509839, 17047\n",
      "     -0.00057399,     -0.01753822, 17048\n",
      "      0.07879722,      0.02509839, 17049\n",
      "     -0.00057399,     -0.01753822, 17050\n",
      "      0.07879722,      0.02509839, 17051\n",
      "     -0.00103705,     -0.01828615, 17052\n",
      "      0.01451534,      0.00833197, 17053\n",
      "     -0.00103705,     -0.01828615, 17054\n",
      "      0.01451534,      0.00833197, 17055\n",
      "     -0.00103705,     -0.01828615, 17056\n",
      "      0.01451534,      0.00833197, 17057\n",
      "     -0.00103705,     -0.01828615, 17058\n",
      "      0.01451534,      0.00833197, 17059\n",
      "     -0.00103705,     -0.01828615, 17060\n",
      "      0.01451534,      0.00833197, 17061\n",
      "     -0.00103705,     -0.01828615, 17062\n",
      "      0.01451534,      0.00833197, 17063\n",
      "     -0.00103705,     -0.01828615, 17064\n",
      "      0.01451534,      0.00833197, 17065\n",
      "     -0.00103705,     -0.01828615, 17066\n",
      "      0.01451534,      0.00833197, 17067\n",
      "     -0.00218437,     -0.01830156, 17068\n",
      "     -0.00497235,     -0.00602582, 17069\n",
      "     -0.00218437,     -0.01830156, 17070\n",
      "     -0.00497235,     -0.00602582, 17071\n",
      "     -0.00218437,     -0.01830156, 17072\n",
      "     -0.00497235,     -0.00602582, 17073\n",
      "     -0.00218437,     -0.01830156, 17074\n",
      "     -0.00497235,     -0.00602582, 17075\n",
      "     -0.00169022,     -0.01846607, 17076\n",
      "     -0.00194364,     -0.00180591, 17077\n",
      "     -0.00169022,     -0.01846607, 17078\n",
      "     -0.00194364,     -0.00180591, 17079\n",
      "     -0.00169022,     -0.01846607, 17080\n",
      "     -0.00194364,     -0.00180591, 17081\n",
      "     -0.00169022,     -0.01846607, 17082\n",
      "     -0.00194364,     -0.00180591, 17083\n",
      "     -0.00169022,     -0.01846607, 17084\n",
      "     -0.00194364,     -0.00180591, 17085\n",
      "     -0.00169022,     -0.01846607, 17086\n",
      "     -0.00194364,     -0.00180591, 17087\n",
      "     -0.00169022,     -0.01846607, 17088\n",
      "     -0.00194364,     -0.00180591, 17089\n",
      "     -0.00169022,     -0.01846607, 17090\n",
      "     -0.00194364,     -0.00180591, 17091\n",
      "     -0.00081576,     -0.01803534, 17092\n",
      "      0.03182225,      0.01447899, 17093\n",
      "     -0.00081576,     -0.01803534, 17094\n",
      "      0.03182225,      0.01447899, 17095\n",
      "     -0.00081576,     -0.01803534, 17096\n",
      "      0.03182225,      0.01447899, 17097\n",
      "     -0.00081576,     -0.01803534, 17098\n",
      "      0.03182225,      0.01447899, 17099\n",
      "     -0.00403390,     -0.01651536, 17100\n",
      "     -0.00549764,     -0.01363551, 17101\n",
      "     -0.00403390,     -0.01651536, 17102\n",
      "     -0.00549764,     -0.01363551, 17103\n",
      "     -0.00403390,     -0.01651536, 17104\n",
      "     -0.00549764,     -0.01363551, 17105\n",
      "     -0.00403390,     -0.01651536, 17106\n",
      "     -0.00549764,     -0.01363551, 17107\n",
      "     -0.00403390,     -0.01651536, 17108\n",
      "     -0.00549764,     -0.01363551, 17109\n",
      "     -0.00403390,     -0.01651536, 17110\n",
      "     -0.00549764,     -0.01363551, 17111\n",
      "     -0.00403390,     -0.01651536, 17112\n",
      "     -0.00549764,     -0.01363551, 17113\n",
      "     -0.00403390,     -0.01651536, 17114\n",
      "     -0.00549764,     -0.01363551, 17115\n",
      "     -0.00040191,     -0.01692247, 17116\n",
      "     -0.00040191,     -0.01692247, 17117\n",
      "     -0.00040191,     -0.01692247, 17118\n",
      "     -0.00040191,     -0.01692247, 17119\n",
      "     -0.00310004,     -0.01761382, 17120\n",
      "     -0.00601628,     -0.01075211, 17121\n",
      "     -0.00310004,     -0.01761382, 17122\n",
      "     -0.00601628,     -0.01075211, 17123\n",
      "     -0.00310004,     -0.01761382, 17124\n",
      "     -0.00601628,     -0.01075211, 17125\n",
      "     -0.00310004,     -0.01761382, 17126\n",
      "     -0.00601628,     -0.01075211, 17127\n",
      "     -0.00310004,     -0.01761382, 17128\n",
      "     -0.00601628,     -0.01075211, 17129\n",
      "     -0.00310004,     -0.01761382, 17130\n",
      "     -0.00601628,     -0.01075211, 17131\n",
      "     -0.00310004,     -0.01761382, 17132\n",
      "     -0.00601628,     -0.01075211, 17133\n",
      "     -0.00310004,     -0.01761382, 17134\n",
      "     -0.00601628,     -0.01075211, 17135\n",
      "     -0.00045328,     -0.01714025, 17136\n",
      "      0.13925594,      0.03344228, 17137\n",
      "     -0.00045328,     -0.01714025, 17138\n",
      "      0.13925594,      0.03344228, 17139\n",
      "     -0.00045328,     -0.01714025, 17140\n",
      "      0.13925594,      0.03344228, 17141\n",
      "     -0.00045328,     -0.01714025, 17142\n",
      "      0.13925594,      0.03344228, 17143\n",
      "     -0.00091749,     -0.01816870, 17144\n",
      "      0.02228776,      0.01136473, 17145\n",
      "     -0.00091749,     -0.01816870, 17146\n",
      "      0.02228776,      0.01136473, 17147\n",
      "     -0.00091749,     -0.01816870, 17148\n",
      "      0.02228776,      0.01136473, 17149\n",
      "     -0.00091749,     -0.01816870, 17150\n",
      "      0.02228776,      0.01136473, 17151\n",
      "     -0.00091749,     -0.01816870, 17152\n",
      "      0.02228776,      0.01136473, 17153\n",
      "     -0.00091749,     -0.01816870, 17154\n",
      "      0.02228776,      0.01136473, 17155\n",
      "     -0.00091749,     -0.01816870, 17156\n",
      "      0.02228776,      0.01136473, 17157\n",
      "     -0.00091749,     -0.01816870, 17158\n",
      "      0.02228776,      0.01136473, 17159\n",
      "     -0.00377753,     -0.01685672, 17160\n",
      "     -0.00569693,     -0.01296381, 17161\n",
      "     -0.00377753,     -0.01685672, 17162\n",
      "     -0.00569693,     -0.01296381, 17163\n",
      "     -0.00377753,     -0.01685672, 17164\n",
      "     -0.00569693,     -0.01296381, 17165\n",
      "     -0.00377753,     -0.01685672, 17166\n",
      "     -0.00569693,     -0.01296381, 17167\n",
      "     -0.00281596,     -0.01787090, 17168\n",
      "     -0.00597712,     -0.00956356, 17169\n",
      "     -0.00281596,     -0.01787090, 17170\n",
      "     -0.00597712,     -0.00956356, 17171\n",
      "     -0.00043398,     -0.01706251, 17172\n",
      "     -0.00043398,     -0.01706251, 17173\n",
      "     -0.00281596,     -0.01787090, 17174\n",
      "     -0.00597712,     -0.00956356, 17175\n",
      "     -0.00281596,     -0.01787090, 17176\n",
      "     -0.00597712,     -0.00956356, 17177\n",
      "     -0.00043398,     -0.01706251, 17178\n",
      "     -0.00043398,     -0.01706251, 17179\n",
      "     -0.00479501,     -0.01527985, 17180\n",
      "     -0.00479501,     -0.01527985, 17181\n",
      "     -0.00479501,     -0.01527985, 17182\n",
      "     -0.00479501,     -0.01527985, 17183\n",
      "     -0.00479501,     -0.01527985, 17184\n",
      "     -0.00479501,     -0.01527985, 17185\n",
      "     -0.00479501,     -0.01527985, 17186\n",
      "     -0.00479501,     -0.01527985, 17187\n",
      "     -0.00130382,     -0.01843558, 17188\n",
      "      0.00447681,      0.00321134, 17189\n",
      "     -0.00130382,     -0.01843558, 17190\n",
      "      0.00447681,      0.00321134, 17191\n",
      "     -0.00065693,     -0.01774448, 17192\n",
      "      0.05661440,      0.02077877, 17193\n",
      "     -0.00065693,     -0.01774448, 17194\n",
      "      0.05661440,      0.02077877, 17195\n",
      "     -0.00130382,     -0.01843558, 17196\n",
      "      0.00447681,      0.00321134, 17197\n",
      "     -0.00130382,     -0.01843558, 17198\n",
      "      0.00447681,      0.00321134, 17199\n",
      "     -0.00065693,     -0.01774448, 17200\n",
      "      0.05661440,      0.02077877, 17201\n",
      "     -0.00065693,     -0.01774448, 17202\n",
      "      0.05661440,      0.02077877, 17203\n",
      "     -0.00479501,     -0.01527985, 17204\n",
      "     -0.00479501,     -0.01527985, 17205\n",
      "     -0.00479501,     -0.01527985, 17206\n",
      "     -0.00479501,     -0.01527985, 17207\n",
      "     -0.00479501,     -0.01527985, 17208\n",
      "     -0.00479501,     -0.01527985, 17209\n",
      "     -0.00479501,     -0.01527985, 17210\n",
      "     -0.00479501,     -0.01527985, 17211\n",
      "     -0.00290376,     -0.01779533, 17212\n",
      "     -0.00600615,     -0.00995178, 17213\n",
      "     -0.00290376,     -0.01779533, 17214\n",
      "     -0.00600615,     -0.00995178, 17215\n",
      "     -0.00290376,     -0.01779533, 17216\n",
      "     -0.00600615,     -0.00995178, 17217\n",
      "     -0.00290376,     -0.01779533, 17218\n",
      "     -0.00600615,     -0.00995178, 17219\n",
      "     -0.00290376,     -0.01779533, 17220\n",
      "     -0.00600615,     -0.00995178, 17221\n",
      "     -0.00290376,     -0.01779533, 17222\n",
      "     -0.00600615,     -0.00995178, 17223\n",
      "     -0.00290376,     -0.01779533, 17224\n",
      "     -0.00600615,     -0.00995178, 17225\n",
      "     -0.00290376,     -0.01779533, 17226\n",
      "     -0.00600615,     -0.00995178, 17227\n",
      "     -0.00069574,     -0.01782672, 17228\n",
      "      0.04894226,      0.01903548, 17229\n",
      "     -0.00069574,     -0.01782672, 17230\n",
      "      0.04894226,      0.01903548, 17231\n",
      "     -0.00069574,     -0.01782672, 17232\n",
      "      0.04894226,      0.01903548, 17233\n",
      "     -0.00069574,     -0.01782672, 17234\n",
      "      0.04894226,      0.01903548, 17235\n",
      "     -0.00069574,     -0.01782672, 17236\n",
      "      0.04894226,      0.01903548, 17237\n",
      "     -0.00069574,     -0.01782672, 17238\n",
      "      0.04894226,      0.01903548, 17239\n",
      "     -0.00069574,     -0.01782672, 17240\n",
      "      0.04894226,      0.01903548, 17241\n",
      "     -0.00069574,     -0.01782672, 17242\n",
      "      0.04894226,      0.01903548, 17243\n",
      "     -0.00140083,     -0.01846049, 17244\n",
      "      0.00226502,      0.00174387, 17245\n",
      "     -0.00140083,     -0.01846049, 17246\n",
      "      0.00226502,      0.00174387, 17247\n",
      "     -0.00140083,     -0.01846049, 17248\n",
      "      0.00226502,      0.00174387, 17249\n",
      "     -0.00140083,     -0.01846049, 17250\n",
      "      0.00226502,      0.00174387, 17251\n",
      "     -0.00140083,     -0.01846049, 17252\n",
      "      0.00226502,      0.00174387, 17253\n",
      "     -0.00140083,     -0.01846049, 17254\n",
      "      0.00226502,      0.00174387, 17255\n",
      "     -0.00140083,     -0.01846049, 17256\n",
      "      0.00226502,      0.00174387, 17257\n",
      "     -0.00140083,     -0.01846049, 17258\n",
      "      0.00226502,      0.00174387, 17259\n",
      "     -0.00382272,     -0.01679887, 17260\n",
      "     -0.00566385,     -0.01308763, 17261\n",
      "     -0.00382272,     -0.01679887, 17262\n",
      "     -0.00566385,     -0.01308763, 17263\n",
      "     -0.00382272,     -0.01679887, 17264\n",
      "     -0.00566385,     -0.01308763, 17265\n",
      "     -0.00382272,     -0.01679887, 17266\n",
      "     -0.00566385,     -0.01308763, 17267\n",
      "     -0.00382272,     -0.01679887, 17268\n",
      "     -0.00566385,     -0.01308763, 17269\n",
      "     -0.00382272,     -0.01679887, 17270\n",
      "     -0.00566385,     -0.01308763, 17271\n",
      "     -0.00382272,     -0.01679887, 17272\n",
      "     -0.00566385,     -0.01308763, 17273\n",
      "     -0.00382272,     -0.01679887, 17274\n",
      "     -0.00566385,     -0.01308763, 17275\n",
      "     -0.00196935,     -0.01839551, 17276\n",
      "     -0.00405146,     -0.00440362, 17277\n",
      "     -0.00196935,     -0.01839551, 17278\n",
      "     -0.00405146,     -0.00440362, 17279\n",
      "     -0.00196935,     -0.01839551, 17280\n",
      "     -0.00405146,     -0.00440362, 17281\n",
      "     -0.00196935,     -0.01839551, 17282\n",
      "     -0.00405146,     -0.00440362, 17283\n",
      "     -0.00196935,     -0.01839551, 17284\n",
      "     -0.00405146,     -0.00440362, 17285\n",
      "     -0.00196935,     -0.01839551, 17286\n",
      "     -0.00405146,     -0.00440362, 17287\n",
      "     -0.00196935,     -0.01839551, 17288\n",
      "     -0.00405146,     -0.00440362, 17289\n",
      "     -0.00196935,     -0.01839551, 17290\n",
      "     -0.00405146,     -0.00440362, 17291\n",
      "     -0.00051935,     -0.01737490, 17292\n",
      "      0.10015788,      0.02850674, 17293\n",
      "     -0.00051935,     -0.01737490, 17294\n",
      "      0.10015788,      0.02850674, 17295\n",
      "     -0.00051935,     -0.01737490, 17296\n",
      "      0.10015788,      0.02850674, 17297\n",
      "     -0.00051935,     -0.01737490, 17298\n",
      "      0.10015788,      0.02850674, 17299\n",
      "     -0.00051935,     -0.01737490, 17300\n",
      "      0.10015788,      0.02850674, 17301\n",
      "     -0.00051935,     -0.01737490, 17302\n",
      "      0.10015788,      0.02850674, 17303\n",
      "     -0.00051935,     -0.01737490, 17304\n",
      "      0.10015788,      0.02850674, 17305\n",
      "     -0.00051935,     -0.01737490, 17306\n",
      "      0.10015788,      0.02850674, 17307\n"
     ]
    }
   ],
   "source": [
    "ao_value = pyscf.dft.numint.eval_ao(mol,coords,deriv=1)\n",
    "print(ao_value.shape)\n",
    "for i in range(ao_value.shape[1]):\n",
    "    print(\"%16.8f,%16.8f,%6i\" %(ao_value[1][i][0],ao_value[1][i][1],i))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 35,
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Initial guess from hcore.\n",
      "  HOMO = -0.611211671131453  LUMO = -0.315915792325708\n",
      "(17950,)\n",
      "      0.37883036,      0.22537147\n",
      "      0.37882760,      0.22561417\n",
      "      0.37879265,      0.22601880\n",
      "      0.37866282,      0.22660739\n",
      "      0.37831442,      0.22737199\n",
      "      0.37753192,      0.22825739\n",
      "      0.37597360,      0.22914098\n",
      "      0.37314096,      0.22981257\n",
      "      0.36836651,      0.22996116\n",
      "      0.36084569,      0.22918145\n",
      "      0.37881436,      0.22503993\n",
      "      0.37878744,      0.22478195\n",
      "      0.37871061,      0.22431979\n",
      "      0.37851567,      0.22356408\n",
      "      0.37807284,      0.22239232\n",
      "      0.37715946,      0.22063418\n",
      "      0.37542454,      0.21805571\n",
      "      0.37235604,      0.21434668\n",
      "      0.36726532,      0.20911916\n",
      "      0.35931380,      0.20193051\n",
      "      0.37882226,      0.22520556\n",
      "      0.37880686,      0.22519717\n",
      "      0.37874886,      0.22516561\n",
      "      0.37858037,      0.22507389\n",
      "      0.37816985,      0.22485041\n",
      "      0.37728984,      0.22437129\n",
      "      0.37558056,      0.22344045\n",
      "      0.37251634,      0.22177094\n",
      "      0.36738969,      0.21897547\n",
      "      0.35933834,      0.21457928\n",
      "      0.37882226,      0.22520556\n",
      "      0.37880686,      0.22519717\n",
      "      0.37874886,      0.22516561\n",
      "      0.37858037,      0.22507389\n",
      "      0.37816985,      0.22485041\n",
      "      0.37728984,      0.22437129\n",
      "      0.37558056,      0.22344045\n",
      "      0.37251634,      0.22177094\n",
      "      0.36738969,      0.21897547\n",
      "      0.35933834,      0.21457928\n",
      "      0.37882226,      0.22520556\n",
      "      0.37880686,      0.22519717\n",
      "      0.37874886,      0.22516561\n",
      "      0.37858037,      0.22507389\n",
      "      0.37816985,      0.22485041\n",
      "      0.37728984,      0.22437129\n",
      "      0.37558056,      0.22344045\n",
      "      0.37251634,      0.22177094\n",
      "      0.36738969,      0.21897547\n",
      "      0.35933834,      0.21457928\n",
      "      0.37882226,      0.22520556\n",
      "      0.37880686,      0.22519717\n",
      "      0.37874886,      0.22516561\n",
      "      0.37858037,      0.22507389\n",
      "      0.37816985,      0.22485041\n",
      "      0.37728984,      0.22437129\n",
      "      0.37558056,      0.22344045\n",
      "      0.37251634,      0.22177094\n",
      "      0.36738969,      0.21897547\n",
      "      0.35933834,      0.21457928\n",
      "      0.37882495,      0.22520702\n",
      "      0.37882226,      0.22520556\n",
      "      0.37880686,      0.22519717\n",
      "      0.37874886,      0.22516561\n",
      "      0.37858037,      0.22507389\n",
      "      0.37816985,      0.22485041\n",
      "      0.37728984,      0.22437129\n",
      "      0.37558056,      0.22344045\n",
      "      0.37251634,      0.22177094\n",
      "      0.36738969,      0.21897547\n",
      "      0.35933834,      0.21457928\n",
      "      0.37882495,      0.22520702\n",
      "      0.37882226,      0.22520556\n",
      "      0.37880686,      0.22519717\n",
      "      0.37874886,      0.22516561\n",
      "      0.37858037,      0.22507389\n",
      "      0.37816985,      0.22485041\n",
      "      0.37728984,      0.22437129\n",
      "      0.37558056,      0.22344045\n",
      "      0.37251634,      0.22177094\n",
      "      0.36738969,      0.21897547\n",
      "      0.35933834,      0.21457928\n",
      "      0.37882495,      0.22520702\n",
      "      0.37882226,      0.22520556\n",
      "      0.37880686,      0.22519717\n",
      "      0.37874886,      0.22516561\n",
      "      0.37858037,      0.22507389\n",
      "      0.37816985,      0.22485041\n",
      "      0.37728984,      0.22437129\n",
      "      0.37558056,      0.22344045\n",
      "      0.37251634,      0.22177094\n",
      "      0.36738969,      0.21897547\n",
      "      0.35933834,      0.21457928\n",
      "      0.37882495,      0.22520702\n",
      "      0.37882226,      0.22520556\n",
      "      0.37880686,      0.22519717\n",
      "      0.37874886,      0.22516561\n",
      "      0.37858037,      0.22507389\n",
      "      0.37816985,      0.22485041\n",
      "      0.37728984,      0.22437129\n"
     ]
    }
   ],
   "source": [
    "dm = method.init_guess_by_1e()\n",
    "coords = numpy.asarray(method.grids.coords)\n",
    "ni = dft.numint.NumInt()\n",
    "ao_value = pyscf.dft.numint.eval_ao(mol,coords,deriv=0)\n",
    "rho_value_a = pyscf.dft.numint.eval_rho(mol,ao_value,dm[0],xctype='LDA')\n",
    "rho_value_b = pyscf.dft.numint.eval_rho(mol,ao_value,dm[1],xctype='LDA')\n",
    "print(rho_value.shape)\n",
    "for x in range(100):\n",
    "    print(\"%16.8f,%16.8f\" %(rho_value_a[x],rho_value_b[x]))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "17950\n"
     ]
    }
   ],
   "source": [
    "# store the grids to an external file\n",
    "print(len(method.grids.weights))\n",
    "ff = open(\"grids-3\",'w')\n",
    "for i in range(len(method.grids.weights)):\n",
    "    x,y,z = method.grids.coords[i]\n",
    "    w = method.grids.weights[i]\n",
    "    ff.write(\"%16.8e,%16.8e,%16.8e,%16.8e\\n\" %(x,y,z,w))\n",
    "ff.close()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Default DFT(LDA).  E = -56.100667658113\n",
      "Changed radial grids for DFT.  E = -56.100667683944\n",
      "Changed grid partition funciton.  E = -56.100667820637\n",
      "Dense grids.  E = -56.100667719163\n",
      "Dense grids for O atom.  E = -56.100667658113\n",
      "Dense grids for all atoms.  E = -56.100667729458\n",
      "Changed grid partition funciton.  E = -56.100667639101\n",
      "Total job time:       2.85(wall)\n"
     ]
    }
   ],
   "source": [
    "TimeStart = time()\n",
    "mol = gto.Mole(                                                                                               \n",
    "        atom='''\n",
    "         N       -2.1988391019      1.8973746268      0.0000000000                 \n",
    "         H       -1.1788391019      1.8973746268      0.0000000000                 \n",
    "         H       -2.5388353987      1.0925460144     -0.5263586446                 \n",
    "         H       -2.5388400276      2.7556271745     -0.4338224694 ''',\n",
    "        basis='def2-tzvp',verbose=0\n",
    "    ).build()\n",
    "method = dft.RKS(mol)\n",
    "print('Default DFT(LDA).  E = %.12f' % method.kernel())\n",
    "\n",
    "# See pyscf/dft/radi.py for more radial grid schemes\n",
    "#grids.radi_method = dft.gauss_chebeshev\n",
    "#grids.radi_method = dft.delley\n",
    "method = dft.RKS(mol)\n",
    "method.grids.radi_method = dft.mura_knowles\n",
    "print('Changed radial grids for DFT.  E = %.12f' % method.kernel())\n",
    "\n",
    "\n",
    "# See pyscf/dft/gen_grid.py for detail of the grid weight scheme\n",
    "#method.grids.becke_scheme = dft.original_becke\n",
    "# Stratmann-Scuseria weight scheme\n",
    "method = dft.RKS(mol)\n",
    "method.grids.becke_scheme = dft.stratmann\n",
    "print('Changed grid partition funciton.  E = %.12f' % method.kernel())\n",
    "\n",
    "# Grids level 0 - 9.  Big number indicates dense grids. Default is 3\n",
    "method = dft.RKS(mol)\n",
    "method.grids.level = 4\n",
    "print('Dense grids.  E = %.12f' % method.kernel())\n",
    "\n",
    "# Specify mesh grid for certain atom\n",
    "method = dft.RKS(mol)\n",
    "method.grids.atom_grid = {'O': (100, 770)}\n",
    "print('Dense grids for O atom.  E = %.12f' % method.kernel())\n",
    "\n",
    "# Specify mesh grid for all atoms\n",
    "method = dft.RKS(mol)\n",
    "method.grids.atom_grid = (100, 770)\n",
    "print('Dense grids for all atoms.  E = %.12f' % method.kernel())\n",
    "\n",
    "\n",
    "# Disable pruning grids near core region\n",
    "#grids.prune = dft.sg1_prune\n",
    "method = dft.RKS(mol)\n",
    "method.grids.prune = None\n",
    "print('Changed grid partition funciton.  E = %.12f' % method.kernel())\n",
    "\n",
    "print(\"Total job time: %10.2f(wall)\" %(time()-TimeStart))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 26,
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "array([3.77945036, 0.66140414, 2.64561657, 2.74010288, 1.98421243,\n",
       "       1.60626721, 1.32280829, 1.22832198, 1.13383567, 0.94486306,\n",
       "       2.83458919, 3.40150702, 2.83458919, 2.36215766, 2.07869874,\n",
       "       1.88972612, 1.88972612, 1.88972612, 3.40150702, 4.15739747,\n",
       "       3.40150702, 3.0235618 , 2.64561657, 2.55113027, 2.64561657,\n",
       "       2.64561657, 2.64561657, 2.55113027, 2.55113027, 2.55113027,\n",
       "       2.55113027, 2.45664396, 2.36215766, 2.17318504, 2.17318504,\n",
       "       2.17318504, 3.59047964, 4.44085639, 3.77945225, 3.40150702,\n",
       "       2.92907549, 2.74010288, 2.74010288, 2.55113027, 2.45664396,\n",
       "       2.55113027, 2.64561657, 3.0235618 , 2.92907549, 2.92907549,\n",
       "       2.74010288, 2.74010288, 2.64561657, 2.64561657, 3.96842486,\n",
       "       4.91328792, 4.06291117, 3.68496594, 3.49599333, 3.49599333,\n",
       "       3.49599333, 3.49599333, 3.49599333, 3.49599333, 3.40150702,\n",
       "       3.30702072, 3.30702072, 3.30702072, 3.30702072, 3.30702072,\n",
       "       3.30702072, 3.30702072, 2.92907549, 2.74010288, 2.55113027,\n",
       "       2.55113027, 2.45664396, 2.55113027, 2.55113027, 2.55113027,\n",
       "       2.83458919, 3.59047964, 3.40150702, 3.0235618 , 3.59047964,\n",
       "       2.74010288, 3.96842486, 3.40150702, 4.06291117, 3.68496594,\n",
       "       3.40150702, 3.40150702, 3.30702072, 3.30702072, 3.30702072,\n",
       "       3.30702072, 3.30702072, 3.30702072, 3.30702072, 3.30702072,\n",
       "       3.30702072, 3.30702072, 3.30702072, 3.30702072, 3.30702072,\n",
       "       3.30702072, 3.30702072, 3.30702072, 3.30702072, 3.30702072,\n",
       "       3.30702072, 3.30702072, 3.30702072, 3.30702072, 3.30702072,\n",
       "       3.30702072, 3.30702072, 3.30702072, 3.30702072, 3.30702072,\n",
       "       3.30702072, 3.30702072, 3.30702072, 3.30702072, 3.30702072,\n",
       "       3.30702072, 3.30702072, 3.30702072, 3.30702072, 3.30702072,\n",
       "       3.30702072])"
      ]
     },
     "execution_count": 26,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "grids = dft.gen_grid.Grids(mol)\n",
    "grids.atomic_radii\n",
    "#help(dft.gen_grid.Grids)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "metadata": {
    "scrolled": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Now for density matrix\n",
      "Initial guess from hcore.\n",
      "  HOMO = -1.26716325458686  LUMO = -0.611211671131453\n",
      "  0.500612  0.060052  0.047979  0.000000 -0.000000  0.500612  0.060052 -0.047979 -0.000000  0.000000\n",
      "  0.060052  0.007204  0.005755  0.000000 -0.000000  0.060052  0.007204 -0.005755 -0.000000  0.000000\n",
      "  0.047979  0.005755  0.004598  0.000000 -0.000000  0.047979  0.005755 -0.004598 -0.000000  0.000000\n",
      "  0.000000  0.000000  0.000000  0.000000 -0.000000  0.000000  0.000000 -0.000000 -0.000000  0.000000\n",
      " -0.000000 -0.000000 -0.000000 -0.000000  0.000000 -0.000000 -0.000000  0.000000  0.000000 -0.000000\n",
      "  0.500612  0.060052  0.047979  0.000000 -0.000000  0.500612  0.060052 -0.047979 -0.000000  0.000000\n",
      "  0.060052  0.007204  0.005755  0.000000 -0.000000  0.060052  0.007204 -0.005755 -0.000000  0.000000\n",
      " -0.047979 -0.005755 -0.004598 -0.000000  0.000000 -0.047979 -0.005755  0.004598  0.000000 -0.000000\n",
      " -0.000000 -0.000000 -0.000000 -0.000000  0.000000 -0.000000 -0.000000  0.000000  0.000000 -0.000000\n",
      "  0.000000  0.000000  0.000000  0.000000 -0.000000  0.000000  0.000000 -0.000000 -0.000000  0.000000\n",
      "Now for overlap matrix\n",
      "  1.000000  0.684860  0.000000  0.000000  0.000000  0.554642  0.559627 -0.532529  0.000000  0.000000\n",
      "  0.684860  1.000000  0.000000  0.000000  0.000000  0.559627  0.881772 -0.166718  0.000000  0.000000\n",
      "  0.000000  0.000000  1.000000  0.000000  0.000000  0.532529  0.166718 -0.236022  0.000000  0.000000\n",
      "  0.000000  0.000000  0.000000  1.000000  0.000000  0.000000  0.000000 -0.000000  0.472474  0.000000\n",
      "  0.000000  0.000000  0.000000  0.000000  1.000000  0.000000  0.000000 -0.000000  0.000000  0.472474\n",
      "  0.554642  0.559627  0.532529  0.000000  0.000000  1.000000  0.684860 -0.000000  0.000000  0.000000\n",
      "  0.559627  0.881772  0.166718  0.000000  0.000000  0.684860  1.000000 -0.000000  0.000000  0.000000\n",
      " -0.532529 -0.166718 -0.236022 -0.000000 -0.000000 -0.000000 -0.000000  1.000000  0.000000  0.000000\n",
      "  0.000000  0.000000  0.000000  0.472474  0.000000  0.000000  0.000000  0.000000  1.000000  0.000000\n",
      "  0.000000  0.000000  0.000000  0.000000  0.472474  0.000000  0.000000  0.000000  0.000000  1.000000\n"
     ]
    }
   ],
   "source": [
    "# get density matrix from '1e'\n",
    "print(\"Now for density matrix\")\n",
    "dm = method.init_guess_by_1e()\n",
    "for x in dm:\n",
    "    print(\"%10.6f\"*10 %tuple([y for y in x]))\n",
    "print(\"Now for overlap matrix\")\n",
    "om = method.get_ovlp()\n",
    "for x in om:\n",
    "    print(\"%10.6f\"*10 %tuple([y for y in x]))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Initial guess from hcore.\n",
      "  alpha nocc = 2  HOMO = -0.616036367261958  LUMO = -0.380396958782236\n",
      "  beta  nocc = 1  HOMO = -1.27108281571849  LUMO = -0.616036367261958\n",
      "\n",
      "WARN: system HOMO -0.616036367261958 >= system LUMO -0.616036367261958\n",
      "\n",
      "18392 18392 60\n",
      "Total job time:       0.01(wall)\n"
     ]
    }
   ],
   "source": [
    "dm = method.init_guess_by_1e()\n",
    "ao_value = dft.numint.eval_ao(mol,method.grids.coords,deriv=0)\n",
    "TimeStart = time()\n",
    "rho_a=dft.numint.eval_rho(mol,ao_value,dm[0],xctype='LDA')\n",
    "rho_b=dft.numint.eval_rho(mol,ao_value,dm[1],xctype='LDA')\n",
    "print(len(rho_a),len(rho_b),len(ao_value[0]))\n",
    "print(\"Total job time: %10.2f(wall)\" %(time()-TimeStart))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Help on method get_ovlp in module pyscf.scf.hf:\n",
      "\n",
      "get_ovlp(mol=None) method of pyscf.dft.rks.RKS instance\n",
      "\n"
     ]
    }
   ],
   "source": [
    "help(method.get_ovlp)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 40,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "'16.8f16.8f16.8f16.8f16.8f16.8f16.8f16.8f16.8f16.8f'"
      ]
     },
     "execution_count": 40,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "\"16.8f\"*10"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
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   "file_extension": ".py",
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